GENERAL INFO

Title: 000229904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O
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: -659.071899325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4742 1.4725 1.4275 6.7912

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9493 -92.7448 -100.1714 12.4064 7.9554 0.8492

JOB |

Energies

Energy Value Units
SCF Done: -659.071905254 Eh
Zero-point correction 0.327862 Eh
Thermal correction to Energy 0.345853 Eh
Thermal correction to Enthalpy 0.346797 Eh
Thermal correction to Gibbs Free Energy 0.282224 Eh
Sum of electronic and zero-point Energies -658.744044 Eh
Sum of electronic and thermal Energies -658.726053 Eh
Sum of electronic and thermal Enthalpies -658.725108 Eh
Sum of electronic and thermal Free Energies -658.789682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4556 -1.5457 -1.4343 6.7912

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4359 -92.9576 -100.2880 -13.0733 -7.9733 0.5454

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