GENERAL INFO

Title: 000068291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -364.499128912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2299 1.2697 0.1702 3.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7441 -48.5028 -54.6923 -4.7307 0.1732 -0.1298

JOB |

Energies

Energy Value Units
SCF Done: -364.499134686 Eh
Zero-point correction 0.149937 Eh
Thermal correction to Energy 0.156817 Eh
Thermal correction to Enthalpy 0.157761 Eh
Thermal correction to Gibbs Free Energy 0.118766 Eh
Sum of electronic and zero-point Energies -364.349197 Eh
Sum of electronic and thermal Energies -364.342318 Eh
Sum of electronic and thermal Enthalpies -364.341374 Eh
Sum of electronic and thermal Free Energies -364.380368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2046 1.3300 0.1869 3.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1174 -48.7049 -54.6910 -5.0225 0.1447 -0.1458

Report data Creative Commons License
This HTML file Creative Commons License