GENERAL INFO

Title: 000142707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76162
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: -457.829945077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6456 -2.2793 0.0045 3.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6186 -62.8415 -68.7320 -2.0963 0.0004 0.0110

JOB |

Energies

Energy Value Units
SCF Done: -457.829945106 Eh
Zero-point correction 0.169974 Eh
Thermal correction to Energy 0.179747 Eh
Thermal correction to Enthalpy 0.180691 Eh
Thermal correction to Gibbs Free Energy 0.134673 Eh
Sum of electronic and zero-point Energies -457.659971 Eh
Sum of electronic and thermal Energies -457.650199 Eh
Sum of electronic and thermal Enthalpies -457.649254 Eh
Sum of electronic and thermal Free Energies -457.695272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6655 2.2560 0.0049 3.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1793 -63.0857 -68.7320 -1.6047 -0.0057 -0.0095

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