GENERAL INFO

Title: 000093135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 1
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: -659.106948744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0149 -0.3969 -0.8056 1.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5476 -96.9436 -92.2319 -0.7510 3.4819 -1.7945

JOB |

Energies

Energy Value Units
SCF Done: -659.106945948 Eh
Zero-point correction 0.327688 Eh
Thermal correction to Energy 0.346243 Eh
Thermal correction to Enthalpy 0.347187 Eh
Thermal correction to Gibbs Free Energy 0.279414 Eh
Sum of electronic and zero-point Energies -658.779258 Eh
Sum of electronic and thermal Energies -658.760703 Eh
Sum of electronic and thermal Enthalpies -658.759758 Eh
Sum of electronic and thermal Free Energies -658.827532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9920 0.4650 0.7975 1.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7472 -97.1545 -92.0097 0.6113 -3.2776 -1.4581

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