GENERAL INFO

Title: 000101645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -733.034833998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4060 -0.9855 0.6247 1.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8843 -100.3135 -97.8349 -0.4294 4.3486 0.0248

JOB |

Energies

Energy Value Units
SCF Done: -733.034822355 Eh
Zero-point correction 0.314118 Eh
Thermal correction to Energy 0.331042 Eh
Thermal correction to Enthalpy 0.331986 Eh
Thermal correction to Gibbs Free Energy 0.266897 Eh
Sum of electronic and zero-point Energies -732.720705 Eh
Sum of electronic and thermal Energies -732.703781 Eh
Sum of electronic and thermal Enthalpies -732.702836 Eh
Sum of electronic and thermal Free Energies -732.767926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3716 -1.0124 -0.6026 1.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6699 -100.3191 -97.8377 0.2214 4.1897 -0.1140

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