GENERAL INFO

Title: 000098143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 O 4
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: -1040.29669449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -2.5607 0.0007 2.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9063 -131.5411 -139.0583 0.0028 5.8658 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1040.29670773 Eh
Zero-point correction 0.438474 Eh
Thermal correction to Energy 0.459663 Eh
Thermal correction to Enthalpy 0.460607 Eh
Thermal correction to Gibbs Free Energy 0.387947 Eh
Sum of electronic and zero-point Energies -1039.858233 Eh
Sum of electronic and thermal Energies -1039.837045 Eh
Sum of electronic and thermal Enthalpies -1039.836101 Eh
Sum of electronic and thermal Free Energies -1039.908760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.5607 -0.0010 2.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8364 -131.5607 -139.1280 -0.0019 5.8824 -0.0006

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