GENERAL INFO

Title: 000070769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -456.622167691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4256 1.9062 0.0008 1.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7520 -57.4545 -69.9696 2.1169 0.0010 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -456.622167705 Eh
Zero-point correction 0.148732 Eh
Thermal correction to Energy 0.157011 Eh
Thermal correction to Enthalpy 0.157955 Eh
Thermal correction to Gibbs Free Energy 0.113850 Eh
Sum of electronic and zero-point Energies -456.473436 Eh
Sum of electronic and thermal Energies -456.465157 Eh
Sum of electronic and thermal Enthalpies -456.464212 Eh
Sum of electronic and thermal Free Energies -456.508317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4285 1.9056 0.0008 1.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7559 -57.5080 -69.9695 2.1253 0.0009 0.0000

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