GENERAL INFO

Title: 000134120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -579.068699274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0000 -0.0005 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2166 -84.4096 -88.1728 -0.0131 -0.1190 1.7075

JOB |

Energies

Energy Value Units
SCF Done: -579.068733134 Eh
Zero-point correction 0.321189 Eh
Thermal correction to Energy 0.335738 Eh
Thermal correction to Enthalpy 0.336683 Eh
Thermal correction to Gibbs Free Energy 0.279107 Eh
Sum of electronic and zero-point Energies -578.747544 Eh
Sum of electronic and thermal Energies -578.732995 Eh
Sum of electronic and thermal Enthalpies -578.732051 Eh
Sum of electronic and thermal Free Energies -578.789626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0000 -0.0005 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2162 -84.4870 -88.0952 -0.0142 0.1210 -1.7894

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