GENERAL INFO

Title: 000074812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41853
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: -735.441615995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4614 2.7273 0.0643 3.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3147 -100.5696 -108.1512 1.0485 0.2121 -0.1770

JOB |

Energies

Energy Value Units
SCF Done: -735.441610494 Eh
Zero-point correction 0.354528 Eh
Thermal correction to Energy 0.374191 Eh
Thermal correction to Enthalpy 0.375135 Eh
Thermal correction to Gibbs Free Energy 0.309109 Eh
Sum of electronic and zero-point Energies -735.087082 Eh
Sum of electronic and thermal Energies -735.067420 Eh
Sum of electronic and thermal Enthalpies -735.066476 Eh
Sum of electronic and thermal Free Energies -735.132501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4953 2.6964 0.0623 3.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3763 -100.7412 -108.1507 0.8804 0.2094 -0.1742

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