GENERAL INFO

Title: 000014100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9547
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: -457.813727610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6991 -2.7261 0.0007 3.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0951 -57.3711 -68.9766 -9.2005 0.0767 0.0216

JOB |

Energies

Energy Value Units
SCF Done: -457.813733745 Eh
Zero-point correction 0.168854 Eh
Thermal correction to Energy 0.178701 Eh
Thermal correction to Enthalpy 0.179645 Eh
Thermal correction to Gibbs Free Energy 0.132680 Eh
Sum of electronic and zero-point Energies -457.644879 Eh
Sum of electronic and thermal Energies -457.635033 Eh
Sum of electronic and thermal Enthalpies -457.634089 Eh
Sum of electronic and thermal Free Energies -457.681054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6472 -2.7577 -0.0121 3.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6859 -57.8957 -68.9764 -9.7629 0.0133 0.0497

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