GENERAL INFO

Title: 000236311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
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: -734.254497988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1151 -2.0628 -0.0950 2.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6238 -103.8421 -101.0726 -0.6306 -0.4955 0.1896

JOB |

Energies

Energy Value Units
SCF Done: -734.254471557 Eh
Zero-point correction 0.336110 Eh
Thermal correction to Energy 0.353381 Eh
Thermal correction to Enthalpy 0.354325 Eh
Thermal correction to Gibbs Free Energy 0.291935 Eh
Sum of electronic and zero-point Energies -733.918362 Eh
Sum of electronic and thermal Energies -733.901091 Eh
Sum of electronic and thermal Enthalpies -733.900146 Eh
Sum of electronic and thermal Free Energies -733.962537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1089 -2.0642 -0.0677 2.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5969 -103.7749 -101.0624 -0.2454 -0.5282 0.2346

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