GENERAL INFO

Title: 000264951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N
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: -520.295583469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5057 0.1572 1.3106 5.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2114 -70.9787 -82.0409 -0.6892 -5.1742 -0.9052

JOB |

Energies

Energy Value Units
SCF Done: -520.295581361 Eh
Zero-point correction 0.236199 Eh
Thermal correction to Energy 0.249677 Eh
Thermal correction to Enthalpy 0.250621 Eh
Thermal correction to Gibbs Free Energy 0.194064 Eh
Sum of electronic and zero-point Energies -520.059382 Eh
Sum of electronic and thermal Energies -520.045904 Eh
Sum of electronic and thermal Enthalpies -520.044960 Eh
Sum of electronic and thermal Free Energies -520.101518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4995 0.2218 1.3282 5.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8541 -71.0526 -81.9980 -1.1029 -5.6541 -1.2638

Report data Creative Commons License
This HTML file Creative Commons License