GENERAL INFO

Title: 000258292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20N2
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: -463.789033765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1830 -1.5992 -1.0075 1.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1218 -69.7278 -70.1509 2.6280 3.2311 -1.9174

JOB |

Energies

Energy Value Units
SCF Done: -463.789046981 Eh
Zero-point correction 0.284360 Eh
Thermal correction to Energy 0.296831 Eh
Thermal correction to Enthalpy 0.297776 Eh
Thermal correction to Gibbs Free Energy 0.245807 Eh
Sum of electronic and zero-point Energies -463.504687 Eh
Sum of electronic and thermal Energies -463.492216 Eh
Sum of electronic and thermal Enthalpies -463.491271 Eh
Sum of electronic and thermal Free Energies -463.543240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1540 -1.5726 1.0531 1.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0019 -69.7069 -70.3035 -2.3328 3.1882 1.9796

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