GENERAL INFO

Title: 000237005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30O5
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: -1116.69102754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2188 -0.8428 3.0284 3.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7209 -140.0215 -152.1933 2.6961 7.1008 4.7205

JOB |

Energies

Energy Value Units
SCF Done: -1116.69091357 Eh
Zero-point correction 0.458401 Eh
Thermal correction to Energy 0.484642 Eh
Thermal correction to Enthalpy 0.485586 Eh
Thermal correction to Gibbs Free Energy 0.398309 Eh
Sum of electronic and zero-point Energies -1116.232512 Eh
Sum of electronic and thermal Energies -1116.206271 Eh
Sum of electronic and thermal Enthalpies -1116.205327 Eh
Sum of electronic and thermal Free Energies -1116.292604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3514 0.0014 -3.0459 3.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0745 -138.1141 -155.0154 -4.0559 -5.8674 1.7277

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