GENERAL INFO

Title: 000026070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -403.713429199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0287 -0.1146 -1.0622 1.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8046 -56.6451 -60.0170 -1.1594 -2.9565 2.9129

JOB |

Energies

Energy Value Units
SCF Done: -403.713405454 Eh
Zero-point correction 0.176210 Eh
Thermal correction to Energy 0.185325 Eh
Thermal correction to Enthalpy 0.186269 Eh
Thermal correction to Gibbs Free Energy 0.141867 Eh
Sum of electronic and zero-point Energies -403.537196 Eh
Sum of electronic and thermal Energies -403.528080 Eh
Sum of electronic and thermal Enthalpies -403.527136 Eh
Sum of electronic and thermal Free Energies -403.571538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0539 -0.5399 -0.8928 1.4830

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8400 -55.3432 -61.5865 -2.0957 -2.1118 -0.0476

Report data Creative Commons License
This HTML file Creative Commons License