GENERAL INFO

Title: 000123211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -287.200397242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0996 0.0002 -0.0016 2.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8957 -35.5003 -47.4478 -0.0004 0.0063 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -287.200397241 Eh
Zero-point correction 0.114842 Eh
Thermal correction to Energy 0.120906 Eh
Thermal correction to Enthalpy 0.121851 Eh
Thermal correction to Gibbs Free Energy 0.085493 Eh
Sum of electronic and zero-point Energies -287.085555 Eh
Sum of electronic and thermal Energies -287.079491 Eh
Sum of electronic and thermal Enthalpies -287.078547 Eh
Sum of electronic and thermal Free Energies -287.114905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0996 0.0000 0.0016 2.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2029 -35.5003 -47.4478 0.0000 -0.0059 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License