GENERAL INFO

Title: 000258544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H20N2
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: -425.726529511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2198 0.9336 1.4759 1.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4965 -66.1673 -65.8373 6.3956 1.1459 -0.4089

JOB |

Energies

Energy Value Units
SCF Done: -425.726527153 Eh
Zero-point correction 0.274033 Eh
Thermal correction to Energy 0.287945 Eh
Thermal correction to Enthalpy 0.288889 Eh
Thermal correction to Gibbs Free Energy 0.232492 Eh
Sum of electronic and zero-point Energies -425.452494 Eh
Sum of electronic and thermal Energies -425.438582 Eh
Sum of electronic and thermal Enthalpies -425.437638 Eh
Sum of electronic and thermal Free Energies -425.494035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2053 0.9006 1.4983 1.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5955 -66.1072 -65.9588 6.3982 1.3110 -0.4377

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