GENERAL INFO

Title: 000143428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -325.203835314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6877 -2.5056 -0.0007 2.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0441 -48.8883 -48.3339 -1.7922 -0.0003 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -325.203834003 Eh
Zero-point correction 0.120222 Eh
Thermal correction to Energy 0.126206 Eh
Thermal correction to Enthalpy 0.127150 Eh
Thermal correction to Gibbs Free Energy 0.090346 Eh
Sum of electronic and zero-point Energies -325.083612 Eh
Sum of electronic and thermal Energies -325.077628 Eh
Sum of electronic and thermal Enthalpies -325.076684 Eh
Sum of electronic and thermal Free Energies -325.113488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6541 2.5146 0.0007 2.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0645 -48.9899 -48.3339 1.7948 0.0004 0.0006

Report data Creative Commons License
This HTML file Creative Commons License