GENERAL INFO

Title: 000084109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -1117.46233554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7076 -1.9784 -3.6641 4.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5850 -147.8773 -158.1933 -12.2393 -20.7131 -1.7166

JOB |

Energies

Energy Value Units
SCF Done: -1117.46233268 Eh
Zero-point correction 0.451315 Eh
Thermal correction to Energy 0.478226 Eh
Thermal correction to Enthalpy 0.479171 Eh
Thermal correction to Gibbs Free Energy 0.389009 Eh
Sum of electronic and zero-point Energies -1117.011018 Eh
Sum of electronic and thermal Energies -1116.984106 Eh
Sum of electronic and thermal Enthalpies -1116.983162 Eh
Sum of electronic and thermal Free Energies -1117.073324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6695 1.9607 -3.6910 4.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3421 -148.5523 -158.2858 -12.8583 22.1260 2.2613

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