GENERAL INFO

Title: 000064871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38818
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: -966.424339610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0668 2.0029 -1.9210 2.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6338 -125.8496 -143.0582 9.0316 8.2925 -1.8092

JOB |

Energies

Energy Value Units
SCF Done: -966.424335849 Eh
Zero-point correction 0.447073 Eh
Thermal correction to Energy 0.472345 Eh
Thermal correction to Enthalpy 0.473289 Eh
Thermal correction to Gibbs Free Energy 0.391424 Eh
Sum of electronic and zero-point Energies -965.977263 Eh
Sum of electronic and thermal Energies -965.951991 Eh
Sum of electronic and thermal Enthalpies -965.951047 Eh
Sum of electronic and thermal Free Energies -966.032912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0367 -1.9943 1.9305 2.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1589 -126.2681 -143.2825 -8.9823 -8.0549 -2.0335

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