GENERAL INFO

Title: 000185777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135218
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: -659.087100739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7785 1.7358 2.0520 5.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3332 -96.1442 -97.8362 -4.9571 -4.9242 -3.3350

JOB |

Energies

Energy Value Units
SCF Done: -659.087132374 Eh
Zero-point correction 0.330823 Eh
Thermal correction to Energy 0.347376 Eh
Thermal correction to Enthalpy 0.348321 Eh
Thermal correction to Gibbs Free Energy 0.287383 Eh
Sum of electronic and zero-point Energies -658.756309 Eh
Sum of electronic and thermal Energies -658.739756 Eh
Sum of electronic and thermal Enthalpies -658.738812 Eh
Sum of electronic and thermal Free Energies -658.799749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7261 2.6970 0.6674 5.4823

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3288 -100.3823 -93.9783 -7.2790 -1.7027 -1.7973

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