GENERAL INFO

Title: 000266175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O
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: -800.563469418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7873 -4.7847 -0.0718 5.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6097 -99.8148 -116.8029 -25.7266 0.6637 -1.3484

JOB |

Energies

Energy Value Units
SCF Done: -800.563391483 Eh
Zero-point correction 0.237701 Eh
Thermal correction to Energy 0.252746 Eh
Thermal correction to Enthalpy 0.253690 Eh
Thermal correction to Gibbs Free Energy 0.194360 Eh
Sum of electronic and zero-point Energies -800.325690 Eh
Sum of electronic and thermal Energies -800.310645 Eh
Sum of electronic and thermal Enthalpies -800.309701 Eh
Sum of electronic and thermal Free Energies -800.369031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0670 4.6711 0.0107 5.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1302 -96.7190 -116.8247 -25.0910 0.0097 0.0288

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