GENERAL INFO

Title: 000033984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21511
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: -577.946952422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8060 -0.9313 -0.4843 2.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1248 -78.2976 -91.2980 -3.5531 0.8957 0.1773

JOB |

Energies

Energy Value Units
SCF Done: -577.946918691 Eh
Zero-point correction 0.297921 Eh
Thermal correction to Energy 0.313318 Eh
Thermal correction to Enthalpy 0.314262 Eh
Thermal correction to Gibbs Free Energy 0.254006 Eh
Sum of electronic and zero-point Energies -577.648998 Eh
Sum of electronic and thermal Energies -577.633600 Eh
Sum of electronic and thermal Enthalpies -577.632656 Eh
Sum of electronic and thermal Free Energies -577.692913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7526 1.0669 -0.3904 2.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1878 -78.8623 -91.3153 -4.1284 -0.9509 0.4974

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