GENERAL INFO

Title: 000238483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N2O
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: -1034.86902700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5540 -1.8095 3.4626 4.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4836 -132.5719 -137.1507 -4.9543 -3.5242 5.9572

JOB |

Energies

Energy Value Units
SCF Done: -1034.86893735 Eh
Zero-point correction 0.383559 Eh
Thermal correction to Energy 0.405612 Eh
Thermal correction to Enthalpy 0.406557 Eh
Thermal correction to Gibbs Free Energy 0.327132 Eh
Sum of electronic and zero-point Energies -1034.485379 Eh
Sum of electronic and thermal Energies -1034.463325 Eh
Sum of electronic and thermal Enthalpies -1034.462381 Eh
Sum of electronic and thermal Free Energies -1034.541805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8737 0.7010 3.6106 4.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6065 -140.5880 -138.9987 -10.7648 -4.0179 2.9207

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