GENERAL INFO

Title: 000053473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -456.997961429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3690 1.0046 1.0310 4.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.4888 -41.4502 -66.6040 3.7210 4.9254 0.2483

JOB |

Energies

Energy Value Units
SCF Done: -456.997959415 Eh
Zero-point correction 0.161889 Eh
Thermal correction to Energy 0.170808 Eh
Thermal correction to Enthalpy 0.171752 Eh
Thermal correction to Gibbs Free Energy 0.128302 Eh
Sum of electronic and zero-point Energies -456.836071 Eh
Sum of electronic and thermal Energies -456.827152 Eh
Sum of electronic and thermal Enthalpies -456.826207 Eh
Sum of electronic and thermal Free Energies -456.869658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9710 -0.9164 0.7179 4.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.9388 -41.5684 -66.8758 3.3844 -3.3939 0.5005

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