GENERAL INFO

Title: 000005878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -966.422935385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6831 -2.9692 1.0238 5.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6971 -135.1373 -128.5289 3.4276 1.0642 1.1446

JOB |

Energies

Energy Value Units
SCF Done: -966.422924403 Eh
Zero-point correction 0.456620 Eh
Thermal correction to Energy 0.477675 Eh
Thermal correction to Enthalpy 0.478619 Eh
Thermal correction to Gibbs Free Energy 0.409517 Eh
Sum of electronic and zero-point Energies -965.966305 Eh
Sum of electronic and thermal Energies -965.945250 Eh
Sum of electronic and thermal Enthalpies -965.944305 Eh
Sum of electronic and thermal Free Energies -966.013407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6712 2.9909 1.0155 5.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3205 -135.1302 -128.5295 3.7073 -0.6443 -1.1304

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