GENERAL INFO

Title: 000118176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93167
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: -1188.72119811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0060 -0.0504 -2.0203 3.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6058 -168.5400 -150.2700 -1.8129 -5.9854 -3.5650

JOB |

Energies

Energy Value Units
SCF Done: -1188.72114312 Eh
Zero-point correction 0.458234 Eh
Thermal correction to Energy 0.483687 Eh
Thermal correction to Enthalpy 0.484631 Eh
Thermal correction to Gibbs Free Energy 0.399490 Eh
Sum of electronic and zero-point Energies -1188.262909 Eh
Sum of electronic and thermal Energies -1188.237456 Eh
Sum of electronic and thermal Enthalpies -1188.236512 Eh
Sum of electronic and thermal Free Energies -1188.321653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9463 -0.3354 2.0808 3.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0555 -167.2665 -151.9424 -0.5646 7.6864 -5.5975

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