GENERAL INFO

Title: 000099749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 N 2 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1140.23481498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7741 2.5108 -1.2988 5.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0627 -126.9449 -151.6039 -16.0202 -4.5826 -10.4797

JOB |

Energies

Energy Value Units
SCF Done: -1140.23484531 Eh
Zero-point correction 0.268944 Eh
Thermal correction to Energy 0.288202 Eh
Thermal correction to Enthalpy 0.289146 Eh
Thermal correction to Gibbs Free Energy 0.220751 Eh
Sum of electronic and zero-point Energies -1139.965902 Eh
Sum of electronic and thermal Energies -1139.946643 Eh
Sum of electronic and thermal Enthalpies -1139.945699 Eh
Sum of electronic and thermal Free Energies -1140.014095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7324 2.4302 -1.5760 5.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8055 -126.8535 -150.6386 -16.2651 -5.1069 -10.3900

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