GENERAL INFO

Title: 000294853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185924
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: -520.331289300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7755 -2.4517 -0.2476 2.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8730 -65.5513 -83.2892 -1.4073 -1.7707 1.7119

JOB |

Energies

Energy Value Units
SCF Done: -520.331358623 Eh
Zero-point correction 0.238034 Eh
Thermal correction to Energy 0.250702 Eh
Thermal correction to Enthalpy 0.251646 Eh
Thermal correction to Gibbs Free Energy 0.198676 Eh
Sum of electronic and zero-point Energies -520.093325 Eh
Sum of electronic and thermal Energies -520.080657 Eh
Sum of electronic and thermal Enthalpies -520.079713 Eh
Sum of electronic and thermal Free Energies -520.132683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6106 2.4854 0.3510 2.5833

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8642 -66.0376 -83.1253 2.3048 2.0427 2.2924

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