GENERAL INFO

Title: 000295036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O
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: -957.629895070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0236 -2.0771 3.2177 3.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5181 -136.6517 -128.9846 -0.2902 1.7454 -3.1043

JOB |

Energies

Energy Value Units
SCF Done: -957.629879282 Eh
Zero-point correction 0.348784 Eh
Thermal correction to Energy 0.369161 Eh
Thermal correction to Enthalpy 0.370105 Eh
Thermal correction to Gibbs Free Energy 0.298727 Eh
Sum of electronic and zero-point Energies -957.281096 Eh
Sum of electronic and thermal Energies -957.260718 Eh
Sum of electronic and thermal Enthalpies -957.259774 Eh
Sum of electronic and thermal Free Energies -957.331152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 3.7118 0.9401 3.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5236 -127.7905 -137.8203 1.2951 -0.2113 0.0394

Report data Creative Commons License
This HTML file Creative Commons License