GENERAL INFO

Title: 000037524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -463.808006119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1004 0.5998 0.0782 1.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3412 -70.3346 -71.9934 4.8694 -0.9006 3.0785

JOB |

Energies

Energy Value Units
SCF Done: -463.807991556 Eh
Zero-point correction 0.279977 Eh
Thermal correction to Energy 0.293275 Eh
Thermal correction to Enthalpy 0.294219 Eh
Thermal correction to Gibbs Free Energy 0.242795 Eh
Sum of electronic and zero-point Energies -463.528014 Eh
Sum of electronic and thermal Energies -463.514716 Eh
Sum of electronic and thermal Enthalpies -463.513772 Eh
Sum of electronic and thermal Free Energies -463.565197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1198 -0.5638 0.0692 1.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6856 -69.9766 -72.0562 4.8618 1.0203 -3.0371

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