GENERAL INFO

Title: 000143722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77736
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: -425.694565791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3727 0.3890 0.6969 0.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1519 -64.5220 -65.7978 1.1479 0.3542 -0.3938

JOB |

Energies

Energy Value Units
SCF Done: -425.694533399 Eh
Zero-point correction 0.271448 Eh
Thermal correction to Energy 0.285122 Eh
Thermal correction to Enthalpy 0.286066 Eh
Thermal correction to Gibbs Free Energy 0.233270 Eh
Sum of electronic and zero-point Energies -425.423086 Eh
Sum of electronic and thermal Energies -425.409411 Eh
Sum of electronic and thermal Enthalpies -425.408467 Eh
Sum of electronic and thermal Free Energies -425.461263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4582 0.5419 0.5222 0.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2327 -64.7948 -65.5808 1.3188 0.1843 -0.4995

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