GENERAL INFO

Title: 000013639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2
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: -457.829203100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5162 -2.9164 -0.0075 2.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4338 -60.0655 -68.9693 -4.4707 -0.0112 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -457.829201807 Eh
Zero-point correction 0.171045 Eh
Thermal correction to Energy 0.179642 Eh
Thermal correction to Enthalpy 0.180586 Eh
Thermal correction to Gibbs Free Energy 0.136938 Eh
Sum of electronic and zero-point Energies -457.658157 Eh
Sum of electronic and thermal Energies -457.649560 Eh
Sum of electronic and thermal Enthalpies -457.648616 Eh
Sum of electronic and thermal Free Energies -457.692264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5336 2.9132 0.0069 2.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4860 -60.3024 -68.9693 4.1157 0.0091 0.0044

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