GENERAL INFO

Title: 000125608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 2
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: -735.439363844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2151 4.9279 1.0092 5.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8471 -108.2376 -104.6204 -9.5599 -1.5419 -2.4664

JOB |

Energies

Energy Value Units
SCF Done: -735.439315959 Eh
Zero-point correction 0.354476 Eh
Thermal correction to Energy 0.374111 Eh
Thermal correction to Enthalpy 0.375055 Eh
Thermal correction to Gibbs Free Energy 0.305377 Eh
Sum of electronic and zero-point Energies -735.084840 Eh
Sum of electronic and thermal Energies -735.065205 Eh
Sum of electronic and thermal Enthalpies -735.064261 Eh
Sum of electronic and thermal Free Energies -735.133939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3392 -4.8871 0.7763 5.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8039 -109.3287 -104.4187 -9.4288 1.1006 2.3634

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