GENERAL INFO

Title: 000182588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 O 3
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: -1188.77967625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9485 -1.8829 1.5286 2.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0137 -169.6624 -162.0420 -9.5243 4.8326 4.6087

JOB |

Energies

Energy Value Units
SCF Done: -1188.77962201 Eh
Zero-point correction 0.461017 Eh
Thermal correction to Energy 0.485064 Eh
Thermal correction to Enthalpy 0.486008 Eh
Thermal correction to Gibbs Free Energy 0.407087 Eh
Sum of electronic and zero-point Energies -1188.318605 Eh
Sum of electronic and thermal Energies -1188.294558 Eh
Sum of electronic and thermal Enthalpies -1188.293614 Eh
Sum of electronic and thermal Free Energies -1188.372535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7705 2.4479 0.4464 2.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8548 -170.3924 -162.1204 6.5206 1.1193 -5.1677

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