GENERAL INFO

Title: 000101966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82430
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: -1041.28852873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4560 2.4418 2.2094 5.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5567 -140.8362 -148.2730 -13.4168 13.4805 3.9817

JOB |

Energies

Energy Value Units
SCF Done: -1041.28852943 Eh
Zero-point correction 0.443237 Eh
Thermal correction to Energy 0.465731 Eh
Thermal correction to Enthalpy 0.466675 Eh
Thermal correction to Gibbs Free Energy 0.392857 Eh
Sum of electronic and zero-point Energies -1040.845292 Eh
Sum of electronic and thermal Energies -1040.822798 Eh
Sum of electronic and thermal Enthalpies -1040.821854 Eh
Sum of electronic and thermal Free Energies -1040.895673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2863 2.2546 2.6909 5.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5245 -140.5679 -147.7772 -14.0910 12.8256 5.3362

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