GENERAL INFO

Title: 000079214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51539
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: -576.758275560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8020 0.1126 -0.1892 0.8317

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7017 -79.6745 -89.0157 0.0223 5.4021 -0.5724

JOB |

Energies

Energy Value Units
SCF Done: -576.758281683 Eh
Zero-point correction 0.279202 Eh
Thermal correction to Energy 0.292217 Eh
Thermal correction to Enthalpy 0.293161 Eh
Thermal correction to Gibbs Free Energy 0.237680 Eh
Sum of electronic and zero-point Energies -576.479079 Eh
Sum of electronic and thermal Energies -576.466065 Eh
Sum of electronic and thermal Enthalpies -576.465120 Eh
Sum of electronic and thermal Free Energies -576.520602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8030 0.1117 0.1855 0.8317

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8949 -79.7260 -89.0656 -0.1954 5.2444 0.9176

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