GENERAL INFO

Title: 000046663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2 O 2
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: -837.701013820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6392 -2.9394 0.0004 3.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2784 -100.1310 -115.0835 13.6499 -0.0016 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -837.701012802 Eh
Zero-point correction 0.236470 Eh
Thermal correction to Energy 0.252294 Eh
Thermal correction to Enthalpy 0.253238 Eh
Thermal correction to Gibbs Free Energy 0.193069 Eh
Sum of electronic and zero-point Energies -837.464543 Eh
Sum of electronic and thermal Energies -837.448719 Eh
Sum of electronic and thermal Enthalpies -837.447774 Eh
Sum of electronic and thermal Free Energies -837.507943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6567 2.9355 0.0004 3.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9278 -100.5496 -115.0834 13.9530 0.0018 0.0026

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