GENERAL INFO

Title: 000014272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9439
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: -325.217764542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0257 2.4206 0.1835 2.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8500 -45.7885 -51.4956 4.7711 0.3303 0.3184

JOB |

Energies

Energy Value Units
SCF Done: -325.217772702 Eh
Zero-point correction 0.119132 Eh
Thermal correction to Energy 0.125919 Eh
Thermal correction to Enthalpy 0.126863 Eh
Thermal correction to Gibbs Free Energy 0.087725 Eh
Sum of electronic and zero-point Energies -325.098641 Eh
Sum of electronic and thermal Energies -325.091854 Eh
Sum of electronic and thermal Enthalpies -325.090910 Eh
Sum of electronic and thermal Free Energies -325.130048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9589 2.4548 0.0007 2.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6740 -46.0588 -51.5118 -4.7516 -0.0033 -0.0027

Report data Creative Commons License
This HTML file Creative Commons License