GENERAL INFO

Title: 000295008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185840
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: -957.614388789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3332 -4.2314 0.1967 4.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1625 -130.5677 -135.0536 2.6153 0.1623 0.3129

JOB |

Energies

Energy Value Units
SCF Done: -957.614393084 Eh
Zero-point correction 0.349885 Eh
Thermal correction to Energy 0.370407 Eh
Thermal correction to Enthalpy 0.371352 Eh
Thermal correction to Gibbs Free Energy 0.298074 Eh
Sum of electronic and zero-point Energies -957.264508 Eh
Sum of electronic and thermal Energies -957.243986 Eh
Sum of electronic and thermal Enthalpies -957.243042 Eh
Sum of electronic and thermal Free Energies -957.316319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1609 4.3265 0.0501 4.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9885 -130.0913 -135.0188 2.4475 0.0834 -0.3267

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