GENERAL INFO

Title: 000297029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N2O2
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: -1110.00857720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1366 -4.5859 1.0109 4.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0482 -142.2560 -152.6453 -5.9187 11.1578 -2.3841

JOB |

Energies

Energy Value Units
SCF Done: -1110.00854704 Eh
Zero-point correction 0.385966 Eh
Thermal correction to Energy 0.409669 Eh
Thermal correction to Enthalpy 0.410613 Eh
Thermal correction to Gibbs Free Energy 0.329661 Eh
Sum of electronic and zero-point Energies -1109.622581 Eh
Sum of electronic and thermal Energies -1109.598878 Eh
Sum of electronic and thermal Enthalpies -1109.597934 Eh
Sum of electronic and thermal Free Energies -1109.678886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0809 4.6505 0.7400 4.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7361 -142.0772 -152.4583 -6.1961 -10.4824 1.8016

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