GENERAL INFO

Title: 000032484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -522.708054770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.0837 0.0020 2.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7852 -72.8318 -85.9013 -0.0003 0.1182 -0.0098

JOB |

Energies

Energy Value Units
SCF Done: -522.708054193 Eh
Zero-point correction 0.280427 Eh
Thermal correction to Energy 0.293721 Eh
Thermal correction to Enthalpy 0.294665 Eh
Thermal correction to Gibbs Free Energy 0.242270 Eh
Sum of electronic and zero-point Energies -522.427627 Eh
Sum of electronic and thermal Energies -522.414333 Eh
Sum of electronic and thermal Enthalpies -522.413389 Eh
Sum of electronic and thermal Free Energies -522.465784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -2.0836 -0.0026 2.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7842 -73.1518 -85.9023 0.0003 0.0473 0.0145

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