GENERAL INFO

Title: 000255104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2
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: -616.025666867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4121 -0.4882 1.0697 3.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3740 -84.9811 -96.2778 -3.4155 -6.9594 -2.3960

JOB |

Energies

Energy Value Units
SCF Done: -616.025661215 Eh
Zero-point correction 0.307245 Eh
Thermal correction to Energy 0.321666 Eh
Thermal correction to Enthalpy 0.322611 Eh
Thermal correction to Gibbs Free Energy 0.263702 Eh
Sum of electronic and zero-point Energies -615.718417 Eh
Sum of electronic and thermal Energies -615.703995 Eh
Sum of electronic and thermal Enthalpies -615.703051 Eh
Sum of electronic and thermal Free Energies -615.761959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4132 -0.0913 -1.1686 3.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8364 -92.2587 -87.6726 4.9771 3.4839 -5.0624

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