GENERAL INFO

Title: 000201327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 O 1
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: -685.240145186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8030 -3.9233 0.0017 4.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1265 -87.3498 -99.3756 8.2924 -0.0042 0.0206

JOB |

Energies

Energy Value Units
SCF Done: -685.240144167 Eh
Zero-point correction 0.200582 Eh
Thermal correction to Energy 0.211589 Eh
Thermal correction to Enthalpy 0.212533 Eh
Thermal correction to Gibbs Free Energy 0.163931 Eh
Sum of electronic and zero-point Energies -685.039562 Eh
Sum of electronic and thermal Energies -685.028555 Eh
Sum of electronic and thermal Enthalpies -685.027611 Eh
Sum of electronic and thermal Free Energies -685.076213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8128 -3.9188 -0.0031 4.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1751 -87.2125 -99.3756 -8.2959 -0.0060 -0.0184

Report data Creative Commons License
This HTML file Creative Commons License