GENERAL INFO

Title: 000257922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2
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: -651.685661713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 -0.0014 1.1138 1.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3650 -89.6037 -89.2121 3.9619 -0.0054 -0.0081

JOB |

Energies

Energy Value Units
SCF Done: -651.685684135 Eh
Zero-point correction 0.263913 Eh
Thermal correction to Energy 0.278946 Eh
Thermal correction to Enthalpy 0.279890 Eh
Thermal correction to Gibbs Free Energy 0.218328 Eh
Sum of electronic and zero-point Energies -651.421771 Eh
Sum of electronic and thermal Energies -651.406738 Eh
Sum of electronic and thermal Enthalpies -651.405794 Eh
Sum of electronic and thermal Free Energies -651.467356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 -1.1139 0.0042 1.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1962 -89.3199 -89.7721 0.0250 3.9954 0.0054

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