GENERAL INFO

Title: 000183620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113250
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: -1041.33649959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3377 0.9863 -2.8851 3.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9143 -127.4476 -152.7170 1.5736 0.0708 7.4979

JOB |

Energies

Energy Value Units
SCF Done: -1041.33641909 Eh
Zero-point correction 0.437829 Eh
Thermal correction to Energy 0.463673 Eh
Thermal correction to Enthalpy 0.464617 Eh
Thermal correction to Gibbs Free Energy 0.379029 Eh
Sum of electronic and zero-point Energies -1040.898590 Eh
Sum of electronic and thermal Energies -1040.872746 Eh
Sum of electronic and thermal Enthalpies -1040.871802 Eh
Sum of electronic and thermal Free Energies -1040.957390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1748 1.0661 -2.8704 3.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4912 -128.3093 -152.4527 2.3631 0.7540 7.9676

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