GENERAL INFO

Title: 000225738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134370
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: -798.421402306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8838 -0.5439 -0.0793 1.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3753 -113.3831 -105.6997 -10.7263 -2.2293 -4.9269

JOB |

Energies

Energy Value Units
SCF Done: -798.421401278 Eh
Zero-point correction 0.208991 Eh
Thermal correction to Energy 0.222771 Eh
Thermal correction to Enthalpy 0.223715 Eh
Thermal correction to Gibbs Free Energy 0.167809 Eh
Sum of electronic and zero-point Energies -798.212410 Eh
Sum of electronic and thermal Energies -798.198630 Eh
Sum of electronic and thermal Enthalpies -798.197686 Eh
Sum of electronic and thermal Free Energies -798.253592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8862 -0.5395 0.0828 1.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5002 -113.2691 -105.7144 10.9033 -2.1171 4.9358

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