GENERAL INFO

Title: 000054791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34607
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: -457.843455958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5750 1.5666 -0.4020 1.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0338 -59.9135 -68.1600 -4.3700 -0.6792 2.0783

JOB |

Energies

Energy Value Units
SCF Done: -457.843471856 Eh
Zero-point correction 0.171998 Eh
Thermal correction to Energy 0.181294 Eh
Thermal correction to Enthalpy 0.182238 Eh
Thermal correction to Gibbs Free Energy 0.137580 Eh
Sum of electronic and zero-point Energies -457.671474 Eh
Sum of electronic and thermal Energies -457.662178 Eh
Sum of electronic and thermal Enthalpies -457.661233 Eh
Sum of electronic and thermal Free Energies -457.705892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6846 1.4098 0.7001 1.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4277 -59.9660 -68.6428 3.6064 -0.5617 -0.3509

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