GENERAL INFO

Title: 000121661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -404.949777869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5392 -2.0707 -0.1239 2.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1359 -59.9805 -62.7580 -0.7919 1.7022 -1.4418

JOB |

Energies

Energy Value Units
SCF Done: -404.949756061 Eh
Zero-point correction 0.197054 Eh
Thermal correction to Energy 0.207721 Eh
Thermal correction to Enthalpy 0.208665 Eh
Thermal correction to Gibbs Free Energy 0.159130 Eh
Sum of electronic and zero-point Energies -404.752702 Eh
Sum of electronic and thermal Energies -404.742035 Eh
Sum of electronic and thermal Enthalpies -404.741091 Eh
Sum of electronic and thermal Free Energies -404.790626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6291 -1.9675 0.3837 2.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8810 -59.9101 -63.1170 1.1853 1.4898 1.2081

Report data Creative Commons License
This HTML file Creative Commons License