GENERAL INFO

Title: 000161573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101616
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: -733.053999338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2803 1.9698 4.2330 5.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8926 -100.3852 -105.7731 -8.6708 -11.6965 -4.3686

JOB |

Energies

Energy Value Units
SCF Done: -733.054007080 Eh
Zero-point correction 0.315049 Eh
Thermal correction to Energy 0.330995 Eh
Thermal correction to Enthalpy 0.331940 Eh
Thermal correction to Gibbs Free Energy 0.272700 Eh
Sum of electronic and zero-point Energies -732.738958 Eh
Sum of electronic and thermal Energies -732.723012 Eh
Sum of electronic and thermal Enthalpies -732.722068 Eh
Sum of electronic and thermal Free Energies -732.781307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2518 -1.8854 -4.2931 5.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0425 -100.3776 -106.0022 8.5117 12.1208 -4.3956

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