GENERAL INFO

Title: 000290290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2
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: -763.486251014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3731 3.9985 0.0003 4.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8966 -109.5067 -106.1364 -3.1215 -0.0086 -0.0109

JOB |

Energies

Energy Value Units
SCF Done: -763.486246073 Eh
Zero-point correction 0.240051 Eh
Thermal correction to Energy 0.253034 Eh
Thermal correction to Enthalpy 0.253978 Eh
Thermal correction to Gibbs Free Energy 0.199965 Eh
Sum of electronic and zero-point Energies -763.246195 Eh
Sum of electronic and thermal Energies -763.233212 Eh
Sum of electronic and thermal Enthalpies -763.232268 Eh
Sum of electronic and thermal Free Energies -763.286281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3336 -4.0021 0.0017 4.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8285 -109.7418 -106.1363 -2.9686 0.0088 0.0130

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