GENERAL INFO

Title: 000180828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1002.28739591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1458 -0.6786 0.0833 1.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7522 -137.5110 -133.2061 0.4375 -3.1765 1.0115

JOB |

Energies

Energy Value Units
SCF Done: -1002.28738479 Eh
Zero-point correction 0.425084 Eh
Thermal correction to Energy 0.450142 Eh
Thermal correction to Enthalpy 0.451086 Eh
Thermal correction to Gibbs Free Energy 0.365380 Eh
Sum of electronic and zero-point Energies -1001.862301 Eh
Sum of electronic and thermal Energies -1001.837243 Eh
Sum of electronic and thermal Enthalpies -1001.836298 Eh
Sum of electronic and thermal Free Energies -1001.922005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1666 -0.6239 0.1750 1.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0157 -137.4392 -132.2197 -0.8190 -5.7193 0.9744

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