GENERAL INFO

Title: 000120931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92826
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: -1113.58598066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7878 -0.3930 -1.3465 1.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2960 -146.5203 -160.5597 1.2309 -1.4284 0.0779

JOB |

Energies

Energy Value Units
SCF Done: -1113.58589640 Eh
Zero-point correction 0.452754 Eh
Thermal correction to Energy 0.478254 Eh
Thermal correction to Enthalpy 0.479198 Eh
Thermal correction to Gibbs Free Energy 0.394913 Eh
Sum of electronic and zero-point Energies -1113.133142 Eh
Sum of electronic and thermal Energies -1113.107642 Eh
Sum of electronic and thermal Enthalpies -1113.106698 Eh
Sum of electronic and thermal Free Energies -1113.190984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8158 -0.1873 -1.3732 1.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4335 -146.9278 -160.1689 1.2097 -0.4648 2.3563

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