GENERAL INFO

Title: 000195177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1041.24516399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8037 -1.5326 3.5857 6.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7843 -135.7292 -146.3254 0.5641 -12.0828 3.9266

JOB |

Energies

Energy Value Units
SCF Done: -1041.24515292 Eh
Zero-point correction 0.441250 Eh
Thermal correction to Energy 0.464397 Eh
Thermal correction to Enthalpy 0.465341 Eh
Thermal correction to Gibbs Free Energy 0.392047 Eh
Sum of electronic and zero-point Energies -1040.803903 Eh
Sum of electronic and thermal Energies -1040.780756 Eh
Sum of electronic and thermal Enthalpies -1040.779811 Eh
Sum of electronic and thermal Free Energies -1040.853105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8429 1.5001 3.5464 6.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8583 -135.8067 -146.1129 0.2127 12.0061 -3.8594

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