GENERAL INFO

Title: 000158136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1003.23750317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7985 -1.9219 0.3122 2.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5699 -137.6989 -137.8497 3.4539 9.1128 5.8293

JOB |

Energies

Energy Value Units
SCF Done: -1003.23742243 Eh
Zero-point correction 0.429421 Eh
Thermal correction to Energy 0.454813 Eh
Thermal correction to Enthalpy 0.455757 Eh
Thermal correction to Gibbs Free Energy 0.372102 Eh
Sum of electronic and zero-point Energies -1002.808001 Eh
Sum of electronic and thermal Energies -1002.782609 Eh
Sum of electronic and thermal Enthalpies -1002.781665 Eh
Sum of electronic and thermal Free Energies -1002.865321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8198 0.0029 1.9276 2.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9190 -135.1706 -139.8148 11.4020 -1.6089 -5.6061

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