GENERAL INFO

Title: 000039276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26450
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: -1113.59891672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5360 -2.0237 2.6819 4.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6973 -146.0142 -153.4096 -0.7054 3.3574 2.3656

JOB |

Energies

Energy Value Units
SCF Done: -1113.59881899 Eh
Zero-point correction 0.451865 Eh
Thermal correction to Energy 0.477499 Eh
Thermal correction to Enthalpy 0.478443 Eh
Thermal correction to Gibbs Free Energy 0.393511 Eh
Sum of electronic and zero-point Energies -1113.146954 Eh
Sum of electronic and thermal Energies -1113.121320 Eh
Sum of electronic and thermal Enthalpies -1113.120376 Eh
Sum of electronic and thermal Free Energies -1113.205308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3352 -2.5917 -2.3550 4.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6862 -146.9449 -152.5702 0.6202 3.0667 -3.1954

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