GENERAL INFO

Title: 000271268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O3
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: -912.821531552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4092 -7.1433 0.4354 7.5512

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2156 -126.6170 -113.8179 -1.7121 0.8066 -3.2831

JOB |

Energies

Energy Value Units
SCF Done: -912.821496757 Eh
Zero-point correction 0.238991 Eh
Thermal correction to Energy 0.256195 Eh
Thermal correction to Enthalpy 0.257139 Eh
Thermal correction to Gibbs Free Energy 0.189237 Eh
Sum of electronic and zero-point Energies -912.582506 Eh
Sum of electronic and thermal Energies -912.565302 Eh
Sum of electronic and thermal Enthalpies -912.564358 Eh
Sum of electronic and thermal Free Energies -912.632260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3498 -6.8801 2.0400 7.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0534 -122.4948 -117.9178 1.3935 0.0564 7.3918

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