GENERAL INFO

Title: flamprop-m_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/299574
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H13ClFNO3
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: -1458.36064080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6120 -1.6608 0.3823 1.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2206 -135.5161 -129.8908 -20.4536 1.1839 -0.3851

JOB |

Energies

Energy Value Units
SCF Done: -1458.36064080 Eh
Zero-point correction 0.260925 Eh
Thermal correction to Energy 0.280595 Eh
Thermal correction to Enthalpy 0.281539 Eh
Thermal correction to Gibbs Free Energy 0.210002 Eh
Sum of electronic and zero-point Energies -1458.099715 Eh
Sum of electronic and thermal Energies -1458.080046 Eh
Sum of electronic and thermal Enthalpies -1458.079102 Eh
Sum of electronic and thermal Free Energies -1458.150638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6120 -1.6608 0.3823 1.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2206 -135.5161 -129.8908 -20.4536 1.1839 -0.3851

JOB |

Energies

Energy Value Units
SCF Done: -1458.36064080 Eh

Energy Value Units
HF -1458.3606408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6120 -1.6608 0.3823 1.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2206 -135.5161 -129.8908 -20.4536 1.1839 -0.3851

JOB |

Energies

Energy Value Units
SCF Done: -1458.36064080 Eh

Energy Value Units
HF -1458.3606408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6120 -1.6608 0.3823 1.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2206 -135.5161 -129.8908 -20.4536 1.1839 -0.3851

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1458.43401492 Eh

Energy Value Units
HF -1458.4340149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5593 -1.6762 0.3524 1.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6117 -134.8604 -129.7777 -19.7282 0.7344 -0.2412

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