GENERAL INFO

Title: 000019493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15488
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: -403.713444413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0024 -0.1348 1.0768 1.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9480 -56.3850 -60.1057 -1.0300 3.1900 -2.5983

JOB |

Energies

Energy Value Units
SCF Done: -403.713405497 Eh
Zero-point correction 0.176208 Eh
Thermal correction to Energy 0.185322 Eh
Thermal correction to Enthalpy 0.186267 Eh
Thermal correction to Gibbs Free Energy 0.141865 Eh
Sum of electronic and zero-point Energies -403.537198 Eh
Sum of electronic and thermal Energies -403.528083 Eh
Sum of electronic and thermal Enthalpies -403.527139 Eh
Sum of electronic and thermal Free Energies -403.571540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0491 -0.5290 -0.8954 1.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8557 -55.3170 -61.6031 2.0605 2.1279 -0.0579

Report data Creative Commons License
This HTML file Creative Commons License