GENERAL INFO

Title: 000296295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186351
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: -463.784872370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2685 0.9926 0.3520 1.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9209 -69.6304 -71.7970 -2.1370 2.6355 1.7538

JOB |

Energies

Energy Value Units
SCF Done: -463.784891472 Eh
Zero-point correction 0.282515 Eh
Thermal correction to Energy 0.295044 Eh
Thermal correction to Enthalpy 0.295988 Eh
Thermal correction to Gibbs Free Energy 0.243722 Eh
Sum of electronic and zero-point Energies -463.502376 Eh
Sum of electronic and thermal Energies -463.489848 Eh
Sum of electronic and thermal Enthalpies -463.488903 Eh
Sum of electronic and thermal Free Energies -463.541169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2538 1.0253 -0.2554 1.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8767 -69.3106 -72.2150 1.8049 2.7780 -1.5252

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