GENERAL INFO

Title: 000098164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 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: -386.458477480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1853 -0.4475 -0.7748 0.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2560 -60.2424 -58.9051 1.6630 -1.2171 1.2772

JOB |

Energies

Energy Value Units
SCF Done: -386.458475071 Eh
Zero-point correction 0.244733 Eh
Thermal correction to Energy 0.256886 Eh
Thermal correction to Enthalpy 0.257831 Eh
Thermal correction to Gibbs Free Energy 0.206929 Eh
Sum of electronic and zero-point Energies -386.213742 Eh
Sum of electronic and thermal Energies -386.201589 Eh
Sum of electronic and thermal Enthalpies -386.200644 Eh
Sum of electronic and thermal Free Energies -386.251546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1854 -0.8020 0.3969 0.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2498 -58.7427 -60.5352 -0.6876 -1.9335 -1.0574

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