GENERAL INFO

Title: 000065880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 O 2
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: -1113.64135284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7519 4.8075 2.1672 6.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4073 -143.4823 -165.8382 -14.4596 5.9443 8.1106

JOB |

Energies

Energy Value Units
SCF Done: -1113.64126378 Eh
Zero-point correction 0.455135 Eh
Thermal correction to Energy 0.480140 Eh
Thermal correction to Enthalpy 0.481084 Eh
Thermal correction to Gibbs Free Energy 0.396396 Eh
Sum of electronic and zero-point Energies -1113.186129 Eh
Sum of electronic and thermal Energies -1113.161124 Eh
Sum of electronic and thermal Enthalpies -1113.160179 Eh
Sum of electronic and thermal Free Energies -1113.244867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3488 -4.2737 2.1703 6.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3469 -141.7713 -165.6743 -11.1087 -6.7968 -8.4820

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