GENERAL INFO

Title: 000289470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O2
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: -798.446344471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0006 4.5696 4.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7298 -102.5523 -107.0660 15.5372 0.0038 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -798.446324787 Eh
Zero-point correction 0.209677 Eh
Thermal correction to Energy 0.223445 Eh
Thermal correction to Enthalpy 0.224390 Eh
Thermal correction to Gibbs Free Energy 0.168752 Eh
Sum of electronic and zero-point Energies -798.236647 Eh
Sum of electronic and thermal Energies -798.222879 Eh
Sum of electronic and thermal Enthalpies -798.221935 Eh
Sum of electronic and thermal Free Energies -798.277573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.0007 -4.5696 4.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6670 -100.6174 -107.1861 -15.9598 0.0014 0.0016

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