GENERAL INFO

Title: 000004026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -577.820007054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -1.6605 0.0384 1.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3111 -84.8072 -87.2999 0.1200 4.8712 -0.0677

JOB |

Energies

Energy Value Units
SCF Done: -577.820007912 Eh
Zero-point correction 0.291933 Eh
Thermal correction to Energy 0.309623 Eh
Thermal correction to Enthalpy 0.310568 Eh
Thermal correction to Gibbs Free Energy 0.242839 Eh
Sum of electronic and zero-point Energies -577.528074 Eh
Sum of electronic and thermal Energies -577.510385 Eh
Sum of electronic and thermal Enthalpies -577.509440 Eh
Sum of electronic and thermal Free Energies -577.577169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 1.6608 -0.0235 1.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3016 -84.8174 -87.3108 -0.0625 -4.8742 -0.0291

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