GENERAL INFO

Title: fluopimomide_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397318
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H8ClF7N2O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1995.93396836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1666 -1.1235 0.2359 1.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1863 -174.0804 -160.9468 15.0393 0.1187 -2.0316

JOB |

Energies

Energy Value Units
SCF Done: -1995.93396836 Eh
Zero-point correction 0.218223 Eh
Thermal correction to Energy 0.243028 Eh
Thermal correction to Enthalpy 0.243972 Eh
Thermal correction to Gibbs Free Energy 0.157715 Eh
Sum of electronic and zero-point Energies -1995.715745 Eh
Sum of electronic and thermal Energies -1995.690941 Eh
Sum of electronic and thermal Enthalpies -1995.689996 Eh
Sum of electronic and thermal Free Energies -1995.776254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1666 -1.1234 0.2359 1.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1863 -174.0804 -160.9468 15.0392 0.1187 -2.0316

JOB |

Energies

Energy Value Units
SCF Done: -1995.93396836 Eh

Energy Value Units
HF -1995.9339684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1666 -1.1235 0.2359 1.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1863 -174.0804 -160.9468 15.0393 0.1187 -2.0316

JOB |

Energies

Energy Value Units
SCF Done: -1995.93396836 Eh

Energy Value Units
HF -1995.9339684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1666 -1.1235 0.2359 1.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1863 -174.0804 -160.9468 15.0393 0.1187 -2.0316

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1996.04361515 Eh

Energy Value Units
HF -1996.0436152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1323 -1.2672 0.2629 1.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4621 -172.4782 -159.7170 14.5990 -0.0612 -1.7026

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