GENERAL INFO

Title: 000142342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -576.758391001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4116 0.0002 0.0002 2.4116

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2069 -75.5882 -88.1444 -0.0003 -0.0005 1.0965

JOB |

Energies

Energy Value Units
SCF Done: -576.758406847 Eh
Zero-point correction 0.278420 Eh
Thermal correction to Energy 0.291469 Eh
Thermal correction to Enthalpy 0.292413 Eh
Thermal correction to Gibbs Free Energy 0.240220 Eh
Sum of electronic and zero-point Energies -576.479987 Eh
Sum of electronic and thermal Energies -576.466938 Eh
Sum of electronic and thermal Enthalpies -576.465994 Eh
Sum of electronic and thermal Free Energies -576.518187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4113 0.0003 0.0000 2.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7834 -75.5390 -88.1935 -0.0001 0.0002 0.7640

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