GENERAL INFO

Title: 000183632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113251
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: -1041.33228080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7485 0.8440 1.3020 1.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9540 -120.1600 -154.6797 0.4269 -1.3436 -6.5600

JOB |

Energies

Energy Value Units
SCF Done: -1041.33229373 Eh
Zero-point correction 0.436705 Eh
Thermal correction to Energy 0.463742 Eh
Thermal correction to Enthalpy 0.464686 Eh
Thermal correction to Gibbs Free Energy 0.376999 Eh
Sum of electronic and zero-point Energies -1040.895589 Eh
Sum of electronic and thermal Energies -1040.868552 Eh
Sum of electronic and thermal Enthalpies -1040.867608 Eh
Sum of electronic and thermal Free Energies -1040.955295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7624 0.8102 -1.3156 1.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0661 -119.7904 -155.2546 -0.1441 -1.8257 5.4937

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