GENERAL INFO

Title: 000007622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 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: -527.458734193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 0.0017 0.7562 0.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0697 -85.0359 -86.9098 -0.0089 -0.0118 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -527.458748217 Eh
Zero-point correction 0.368694 Eh
Thermal correction to Energy 0.386910 Eh
Thermal correction to Enthalpy 0.387854 Eh
Thermal correction to Gibbs Free Energy 0.319937 Eh
Sum of electronic and zero-point Energies -527.090054 Eh
Sum of electronic and thermal Energies -527.071838 Eh
Sum of electronic and thermal Enthalpies -527.070894 Eh
Sum of electronic and thermal Free Energies -527.138812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0079 -0.0005 -0.7564 0.7564

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0461 -85.0576 -86.9838 -0.0176 0.0267 0.0028

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