GENERAL INFO

Title: 000094873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 3
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: -819.443346286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1731 -1.9356 -0.3228 2.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9674 -104.7393 -108.2332 7.5664 2.3664 -2.7104

JOB |

Energies

Energy Value Units
SCF Done: -819.443345388 Eh
Zero-point correction 0.216721 Eh
Thermal correction to Energy 0.232061 Eh
Thermal correction to Enthalpy 0.233006 Eh
Thermal correction to Gibbs Free Energy 0.171437 Eh
Sum of electronic and zero-point Energies -819.226625 Eh
Sum of electronic and thermal Energies -819.211284 Eh
Sum of electronic and thermal Enthalpies -819.210340 Eh
Sum of electronic and thermal Free Energies -819.271908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1627 -1.9612 -0.1704 2.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8688 -105.1886 -107.7855 7.4556 2.0024 -2.8996

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