GENERAL INFO

Title: 000054703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34669
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: -1188.79561114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8364 0.3201 1.4430 4.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2463 -149.9494 -163.5312 0.5100 3.9278 -1.2617

JOB |

Energies

Energy Value Units
SCF Done: -1188.79565040 Eh
Zero-point correction 0.458238 Eh
Thermal correction to Energy 0.485395 Eh
Thermal correction to Enthalpy 0.486339 Eh
Thermal correction to Gibbs Free Energy 0.398005 Eh
Sum of electronic and zero-point Energies -1188.337412 Eh
Sum of electronic and thermal Energies -1188.310256 Eh
Sum of electronic and thermal Enthalpies -1188.309312 Eh
Sum of electronic and thermal Free Energies -1188.397645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8590 0.3586 1.3723 4.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9259 -149.7123 -163.5558 -0.5813 4.3452 -0.0688

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