GENERAL INFO

Title: 000182814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 28 N 4 O 1
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: -1338.15219193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2094 -1.4441 0.6128 1.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7615 -191.2696 -188.2089 33.3570 20.5532 3.4933

JOB |

Energies

Energy Value Units
SCF Done: -1338.15218610 Eh
Zero-point correction 0.492476 Eh
Thermal correction to Energy 0.520253 Eh
Thermal correction to Enthalpy 0.521197 Eh
Thermal correction to Gibbs Free Energy 0.430627 Eh
Sum of electronic and zero-point Energies -1337.659711 Eh
Sum of electronic and thermal Energies -1337.631933 Eh
Sum of electronic and thermal Enthalpies -1337.630989 Eh
Sum of electronic and thermal Free Energies -1337.721559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2378 0.2806 -1.5394 1.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5791 -185.6632 -194.2446 -35.4187 15.7303 0.6804

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