GENERAL INFO

Title: 000105843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86602
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: -735.447555108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2359 0.5228 -0.2364 0.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8685 -98.8113 -106.1920 -0.9757 5.2806 0.0725

JOB |

Energies

Energy Value Units
SCF Done: -735.447517044 Eh
Zero-point correction 0.355827 Eh
Thermal correction to Energy 0.374820 Eh
Thermal correction to Enthalpy 0.375764 Eh
Thermal correction to Gibbs Free Energy 0.306768 Eh
Sum of electronic and zero-point Energies -735.091690 Eh
Sum of electronic and thermal Energies -735.072697 Eh
Sum of electronic and thermal Enthalpies -735.071753 Eh
Sum of electronic and thermal Free Energies -735.140749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2226 0.5436 0.1997 0.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8302 -98.8110 -106.3301 1.3153 5.0273 -0.4079

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