GENERAL INFO

Title: 000274791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O
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: -958.746267693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5842 1.9053 3.2310 5.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0631 -136.6158 -130.2255 11.3859 3.4303 -7.8505

JOB |

Energies

Energy Value Units
SCF Done: -958.746170667 Eh
Zero-point correction 0.370743 Eh
Thermal correction to Energy 0.392069 Eh
Thermal correction to Enthalpy 0.393013 Eh
Thermal correction to Gibbs Free Energy 0.318943 Eh
Sum of electronic and zero-point Energies -958.375428 Eh
Sum of electronic and thermal Energies -958.354102 Eh
Sum of electronic and thermal Enthalpies -958.353158 Eh
Sum of electronic and thermal Free Energies -958.427228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8484 2.1054 3.9800 5.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8479 -137.2870 -132.1106 9.0993 3.2074 -9.7464

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