GENERAL INFO

Title: 000140155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -247.827907162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1566 -0.0002 0.6564 4.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1986 -31.8103 -33.8226 0.0009 -1.5376 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -247.827911101 Eh
Zero-point correction 0.083556 Eh
Thermal correction to Energy 0.088966 Eh
Thermal correction to Enthalpy 0.089911 Eh
Thermal correction to Gibbs Free Energy 0.054906 Eh
Sum of electronic and zero-point Energies -247.744355 Eh
Sum of electronic and thermal Energies -247.738945 Eh
Sum of electronic and thermal Enthalpies -247.738001 Eh
Sum of electronic and thermal Free Energies -247.773005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1965 0.0000 0.3108 4.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7744 -31.8103 -33.6390 -0.0002 -0.4112 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License