GENERAL INFO

Title: 000117976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -425.728842565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0201 0.6575 0.3748 2.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1099 -62.6145 -63.3696 -3.4129 -0.8622 -0.9993

JOB |

Energies

Energy Value Units
SCF Done: -425.728800827 Eh
Zero-point correction 0.274085 Eh
Thermal correction to Energy 0.287937 Eh
Thermal correction to Enthalpy 0.288881 Eh
Thermal correction to Gibbs Free Energy 0.232486 Eh
Sum of electronic and zero-point Energies -425.454716 Eh
Sum of electronic and thermal Energies -425.440864 Eh
Sum of electronic and thermal Enthalpies -425.439919 Eh
Sum of electronic and thermal Free Energies -425.496315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9376 0.8077 0.4965 2.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1314 -63.2922 -63.7670 -4.9458 -1.3954 -0.7458

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