GENERAL INFO

Title: 000076009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1
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: -402.516315960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6974 -0.0017 -0.0015 3.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9066 -49.9392 -61.5315 -0.0088 -0.0031 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -402.516315957 Eh
Zero-point correction 0.151090 Eh
Thermal correction to Energy 0.160749 Eh
Thermal correction to Enthalpy 0.161693 Eh
Thermal correction to Gibbs Free Energy 0.116551 Eh
Sum of electronic and zero-point Energies -402.365226 Eh
Sum of electronic and thermal Energies -402.355567 Eh
Sum of electronic and thermal Enthalpies -402.354623 Eh
Sum of electronic and thermal Free Energies -402.399765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6974 -0.0006 0.0002 3.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2152 -49.9392 -61.5315 0.0031 0.0005 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License