GENERAL INFO

Title: 000007350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4497
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: -425.709898602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4875 0.6662 -0.0574 0.8276

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4075 -64.8883 -66.5441 -1.5567 -1.1191 -1.0123

JOB |

Energies

Energy Value Units
SCF Done: -425.709878381 Eh
Zero-point correction 0.273061 Eh
Thermal correction to Energy 0.286481 Eh
Thermal correction to Enthalpy 0.287425 Eh
Thermal correction to Gibbs Free Energy 0.233295 Eh
Sum of electronic and zero-point Energies -425.436818 Eh
Sum of electronic and thermal Energies -425.423397 Eh
Sum of electronic and thermal Enthalpies -425.422453 Eh
Sum of electronic and thermal Free Energies -425.476583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4892 0.6668 0.0321 0.8276

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4330 -64.8342 -66.6107 1.5373 -1.2289 0.9284

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