GENERAL INFO

Title: 000184414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -950.847500682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8167 -1.8872 -1.8372 2.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7390 -114.4377 -128.6814 6.3631 -5.5018 2.4424

JOB |

Energies

Energy Value Units
SCF Done: -950.847452617 Eh
Zero-point correction 0.244728 Eh
Thermal correction to Energy 0.261901 Eh
Thermal correction to Enthalpy 0.262846 Eh
Thermal correction to Gibbs Free Energy 0.197691 Eh
Sum of electronic and zero-point Energies -950.602725 Eh
Sum of electronic and thermal Energies -950.585551 Eh
Sum of electronic and thermal Enthalpies -950.584607 Eh
Sum of electronic and thermal Free Energies -950.649761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7484 2.0099 -1.7328 2.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2364 -114.8276 -128.7422 5.1144 5.5507 -2.0142

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