GENERAL INFO

Title: 000105459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -965.225527255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3034 0.2833 -0.2159 0.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0705 -133.6504 -134.3761 10.5836 3.5652 1.3000

JOB |

Energies

Energy Value Units
SCF Done: -965.225547415 Eh
Zero-point correction 0.429700 Eh
Thermal correction to Energy 0.453224 Eh
Thermal correction to Enthalpy 0.454168 Eh
Thermal correction to Gibbs Free Energy 0.373157 Eh
Sum of electronic and zero-point Energies -964.795848 Eh
Sum of electronic and thermal Energies -964.772324 Eh
Sum of electronic and thermal Enthalpies -964.771379 Eh
Sum of electronic and thermal Free Energies -964.852390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3040 0.2925 0.2023 0.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8606 -133.7328 -134.3417 -10.2812 3.8345 -1.2195

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