GENERAL INFO

Title: 000162926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101129
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: -912.844925043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9451 4.2034 0.5053 4.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2690 -116.9169 -115.3807 -0.3402 -2.7459 4.8814

JOB |

Energies

Energy Value Units
SCF Done: -912.844893599 Eh
Zero-point correction 0.240038 Eh
Thermal correction to Energy 0.256644 Eh
Thermal correction to Enthalpy 0.257588 Eh
Thermal correction to Gibbs Free Energy 0.195094 Eh
Sum of electronic and zero-point Energies -912.604856 Eh
Sum of electronic and thermal Energies -912.588250 Eh
Sum of electronic and thermal Enthalpies -912.587306 Eh
Sum of electronic and thermal Free Energies -912.649800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9197 -4.1984 -0.5849 4.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1076 -117.1458 -115.2925 0.5910 2.2205 4.8747

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