GENERAL INFO

Title: 000292928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O2
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: -956.553536572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0123 0.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2379 -115.0084 -136.0560 -22.5402 0.0108 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -956.553530834 Eh
Zero-point correction 0.338367 Eh
Thermal correction to Energy 0.359974 Eh
Thermal correction to Enthalpy 0.360918 Eh
Thermal correction to Gibbs Free Energy 0.284934 Eh
Sum of electronic and zero-point Energies -956.215164 Eh
Sum of electronic and thermal Energies -956.193557 Eh
Sum of electronic and thermal Enthalpies -956.192612 Eh
Sum of electronic and thermal Free Energies -956.268597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0123 0.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9690 -115.2772 -136.0517 22.3183 -0.0108 -0.0058

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