GENERAL INFO

Title: 000271649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28O3
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: -1117.43008490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6506 -2.9232 0.7388 4.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5345 -157.3340 -157.2807 22.8772 3.4769 -1.3974

JOB |

Energies

Energy Value Units
SCF Done: -1117.43005835 Eh
Zero-point correction 0.451201 Eh
Thermal correction to Energy 0.478214 Eh
Thermal correction to Enthalpy 0.479158 Eh
Thermal correction to Gibbs Free Energy 0.388088 Eh
Sum of electronic and zero-point Energies -1116.978857 Eh
Sum of electronic and thermal Energies -1116.951845 Eh
Sum of electronic and thermal Enthalpies -1116.950901 Eh
Sum of electronic and thermal Free Energies -1117.041971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6011 1.7093 -2.5553 4.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4531 -156.4399 -159.8086 5.2412 -23.7882 -0.6216

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