GENERAL INFO

Title: 000075028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -557.165108940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4910 -1.7107 0.2830 2.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7058 -76.5854 -87.0465 -3.0635 -2.9757 -0.1164

JOB |

Energies

Energy Value Units
SCF Done: -557.165106010 Eh
Zero-point correction 0.222208 Eh
Thermal correction to Energy 0.234085 Eh
Thermal correction to Enthalpy 0.235030 Eh
Thermal correction to Gibbs Free Energy 0.181011 Eh
Sum of electronic and zero-point Energies -556.942898 Eh
Sum of electronic and thermal Energies -556.931021 Eh
Sum of electronic and thermal Enthalpies -556.930076 Eh
Sum of electronic and thermal Free Energies -556.984095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5022 -1.7112 -0.2103 2.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6030 -76.6866 -87.0757 2.8323 -2.9324 -0.3255

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