GENERAL INFO

Title: 000051622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2 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: -912.780264358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7288 -4.5275 0.0118 9.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8364 -109.7478 -117.5741 -10.2082 0.0246 0.0118

JOB |

Energies

Energy Value Units
SCF Done: -912.780264226 Eh
Zero-point correction 0.239526 Eh
Thermal correction to Energy 0.255438 Eh
Thermal correction to Enthalpy 0.256382 Eh
Thermal correction to Gibbs Free Energy 0.195102 Eh
Sum of electronic and zero-point Energies -912.540738 Eh
Sum of electronic and thermal Energies -912.524826 Eh
Sum of electronic and thermal Enthalpies -912.523882 Eh
Sum of electronic and thermal Free Energies -912.585162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7204 4.5437 0.0118 9.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8337 -109.4585 -117.5740 -10.1529 -0.0268 -0.0099

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