GENERAL INFO

Title: 000101108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 3
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: -808.158648821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3487 -3.3147 0.3411 3.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2031 -106.9771 -107.8143 -6.4764 -6.0464 -1.1480

JOB |

Energies

Energy Value Units
SCF Done: -808.158623106 Eh
Zero-point correction 0.313511 Eh
Thermal correction to Energy 0.332273 Eh
Thermal correction to Enthalpy 0.333217 Eh
Thermal correction to Gibbs Free Energy 0.268872 Eh
Sum of electronic and zero-point Energies -807.845113 Eh
Sum of electronic and thermal Energies -807.826350 Eh
Sum of electronic and thermal Enthalpies -807.825406 Eh
Sum of electronic and thermal Free Energies -807.889751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3584 3.3047 -0.3966 3.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3803 -107.1773 -107.6425 6.5881 5.9492 -1.1452

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