GENERAL INFO

Title: 000015867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -930.723035075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0789 0.6799 -0.7799 2.3221

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3401 -127.3988 -134.4544 1.2786 7.1389 2.6825

JOB |

Energies

Energy Value Units
SCF Done: -930.723023941 Eh
Zero-point correction 0.488544 Eh
Thermal correction to Energy 0.514765 Eh
Thermal correction to Enthalpy 0.515709 Eh
Thermal correction to Gibbs Free Energy 0.428674 Eh
Sum of electronic and zero-point Energies -930.234480 Eh
Sum of electronic and thermal Energies -930.208259 Eh
Sum of electronic and thermal Enthalpies -930.207315 Eh
Sum of electronic and thermal Free Energies -930.294350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1108 0.5883 0.7695 2.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5783 -127.3268 -134.6276 -0.2405 7.1101 -2.9371

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