GENERAL INFO

Title: 000011781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6943
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: -402.560171846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1938 1.3593 -0.0001 2.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4246 -51.4623 -64.5949 3.0106 -0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -402.560167965 Eh
Zero-point correction 0.154780 Eh
Thermal correction to Energy 0.162885 Eh
Thermal correction to Enthalpy 0.163829 Eh
Thermal correction to Gibbs Free Energy 0.121823 Eh
Sum of electronic and zero-point Energies -402.405388 Eh
Sum of electronic and thermal Energies -402.397283 Eh
Sum of electronic and thermal Enthalpies -402.396339 Eh
Sum of electronic and thermal Free Energies -402.438345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2891 -1.1918 0.0001 2.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3091 -51.9995 -64.5947 -2.5670 0.0003 -0.0001

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