GENERAL INFO

Title: 000001316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -577.137791763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8625 -0.1348 0.4434 11.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0867 -69.3265 -80.8819 0.1485 -0.0937 0.6583

JOB |

Energies

Energy Value Units
SCF Done: -577.137791403 Eh
Zero-point correction 0.292526 Eh
Thermal correction to Energy 0.305661 Eh
Thermal correction to Enthalpy 0.306605 Eh
Thermal correction to Gibbs Free Energy 0.253170 Eh
Sum of electronic and zero-point Energies -576.845265 Eh
Sum of electronic and thermal Energies -576.832130 Eh
Sum of electronic and thermal Enthalpies -576.831186 Eh
Sum of electronic and thermal Free Energies -576.884621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8648 -0.0771 0.3425 10.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8253 -69.2921 -80.9184 0.2211 -0.6146 -0.1657

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