GENERAL INFO

Title: Bendiocarb_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388792
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H13NO4
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: -782.906217265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3852 -1.4239 -1.4202 2.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0795 -84.7100 -97.1672 0.4473 6.0392 1.5167

JOB |

Energies

Energy Value Units
SCF Done: -782.906217265 Eh
Zero-point correction 0.229541 Eh
Thermal correction to Energy 0.244911 Eh
Thermal correction to Enthalpy 0.245855 Eh
Thermal correction to Gibbs Free Energy 0.186004 Eh
Sum of electronic and zero-point Energies -782.676677 Eh
Sum of electronic and thermal Energies -782.661306 Eh
Sum of electronic and thermal Enthalpies -782.660362 Eh
Sum of electronic and thermal Free Energies -782.720213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3852 -1.4239 -1.4202 2.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0796 -84.7101 -97.1672 0.4473 6.0392 1.5167

JOB |

Energies

Energy Value Units
SCF Done: -782.906217265 Eh

Energy Value Units
HF -782.9062173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3852 -1.4239 -1.4202 2.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0795 -84.7100 -97.1672 0.4473 6.0392 1.5167

JOB |

Energies

Energy Value Units
SCF Done: -782.906217265 Eh

Energy Value Units
HF -782.9062173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3852 -1.4239 -1.4202 2.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0795 -84.7100 -97.1672 0.4473 6.0392 1.5167

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -782.963258786 Eh

Energy Value Units
HF -782.9632588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3540 -1.4530 -1.4792 2.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0329 -85.0571 -96.7699 0.1659 6.0467 1.4636

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