GENERAL INFO

Title: 000081531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -370.452715537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1295 0.0684 0.5203 0.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7419 -58.6975 -61.7249 -0.1609 -0.7877 -0.8936

JOB |

Energies

Energy Value Units
SCF Done: -370.452751878 Eh
Zero-point correction 0.257236 Eh
Thermal correction to Energy 0.269384 Eh
Thermal correction to Enthalpy 0.270328 Eh
Thermal correction to Gibbs Free Energy 0.220385 Eh
Sum of electronic and zero-point Energies -370.195516 Eh
Sum of electronic and thermal Energies -370.183368 Eh
Sum of electronic and thermal Enthalpies -370.182424 Eh
Sum of electronic and thermal Free Energies -370.232367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1204 0.0493 0.5243 0.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7057 -58.6212 -61.9087 -0.1204 -0.6931 -0.7929

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