GENERAL INFO

Title: 000214427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127993
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: -957.546165852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2612 0.3858 -0.2190 0.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5802 -126.4883 -135.7006 -0.8838 -3.9003 2.4588

JOB |

Energies

Energy Value Units
SCF Done: -957.546113065 Eh
Zero-point correction 0.350648 Eh
Thermal correction to Energy 0.369505 Eh
Thermal correction to Enthalpy 0.370449 Eh
Thermal correction to Gibbs Free Energy 0.299877 Eh
Sum of electronic and zero-point Energies -957.195466 Eh
Sum of electronic and thermal Energies -957.176608 Eh
Sum of electronic and thermal Enthalpies -957.175664 Eh
Sum of electronic and thermal Free Energies -957.246236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2299 -0.4023 -0.2240 0.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4893 -126.4837 -135.8717 0.2424 3.7406 -1.9176

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