GENERAL INFO

Title: 000239005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H22N2
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: -464.979420534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9525 0.6737 0.4152 1.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9197 -71.5013 -69.7718 -3.6620 -4.1690 -1.2844

JOB |

Energies

Energy Value Units
SCF Done: -464.979439550 Eh
Zero-point correction 0.302120 Eh
Thermal correction to Energy 0.317342 Eh
Thermal correction to Enthalpy 0.318286 Eh
Thermal correction to Gibbs Free Energy 0.258839 Eh
Sum of electronic and zero-point Energies -464.677319 Eh
Sum of electronic and thermal Energies -464.662097 Eh
Sum of electronic and thermal Enthalpies -464.661153 Eh
Sum of electronic and thermal Free Energies -464.720600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1276 0.1815 -0.4795 1.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5990 -69.6041 -70.0381 0.4130 -4.6986 -0.5500

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