GENERAL INFO

Title: 000118498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93056
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: -457.816060011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4180 0.6952 -0.0005 2.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1284 -61.1690 -66.6220 -11.4146 0.0102 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -457.816051787 Eh
Zero-point correction 0.168032 Eh
Thermal correction to Energy 0.178575 Eh
Thermal correction to Enthalpy 0.179519 Eh
Thermal correction to Gibbs Free Energy 0.131639 Eh
Sum of electronic and zero-point Energies -457.648020 Eh
Sum of electronic and thermal Energies -457.637477 Eh
Sum of electronic and thermal Enthalpies -457.636533 Eh
Sum of electronic and thermal Free Energies -457.684413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3858 0.7989 0.0002 2.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0239 -62.1588 -66.6221 -12.2972 -0.0008 -0.0003

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