GENERAL INFO

Title: 000034226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21380
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: -457.813852132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2860 0.6741 0.1148 2.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8235 -57.9255 -68.9094 7.4954 0.0124 -0.0902

JOB |

Energies

Energy Value Units
SCF Done: -457.813842221 Eh
Zero-point correction 0.167968 Eh
Thermal correction to Energy 0.178917 Eh
Thermal correction to Enthalpy 0.179862 Eh
Thermal correction to Gibbs Free Energy 0.130663 Eh
Sum of electronic and zero-point Energies -457.645874 Eh
Sum of electronic and thermal Energies -457.634925 Eh
Sum of electronic and thermal Enthalpies -457.633981 Eh
Sum of electronic and thermal Free Energies -457.683179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2639 0.7447 0.1183 2.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6341 -58.3826 -68.9091 8.1939 0.0299 -0.1145

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