GENERAL INFO

Title: 000005413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 N 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -370.844611985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1231 -48.4791 -48.4789 -0.0002 0.0004 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -370.844733514 Eh
Zero-point correction 0.272409 Eh
Thermal correction to Energy 0.284685 Eh
Thermal correction to Enthalpy 0.285629 Eh
Thermal correction to Gibbs Free Energy 0.235184 Eh
Sum of electronic and zero-point Energies -370.572325 Eh
Sum of electronic and thermal Energies -370.560049 Eh
Sum of electronic and thermal Enthalpies -370.559105 Eh
Sum of electronic and thermal Free Energies -370.609549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1217 -48.4785 -48.4787 0.0000 0.0000 0.0000

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