GENERAL INFO

Title: 000158164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -518.290414968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9934 -1.0370 0.0454 8.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0629 -60.4446 -68.7774 -3.5481 0.1552 -0.0972

JOB |

Energies

Energy Value Units
SCF Done: -518.290414588 Eh
Zero-point correction 0.206889 Eh
Thermal correction to Energy 0.217170 Eh
Thermal correction to Enthalpy 0.218114 Eh
Thermal correction to Gibbs Free Energy 0.169512 Eh
Sum of electronic and zero-point Energies -518.083526 Eh
Sum of electronic and thermal Energies -518.073245 Eh
Sum of electronic and thermal Enthalpies -518.072301 Eh
Sum of electronic and thermal Free Energies -518.120902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6260 -0.6880 0.0467 7.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1949 -60.6318 -68.7783 -2.3850 0.1549 -0.0282

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