GENERAL INFO

Title: 000153452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -805.810842353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2284 -5.1223 -1.7147 8.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2655 -110.8056 -107.9126 -21.4679 -8.3112 -2.0154

JOB |

Energies

Energy Value Units
SCF Done: -805.810820248 Eh
Zero-point correction 0.273093 Eh
Thermal correction to Energy 0.290246 Eh
Thermal correction to Enthalpy 0.291190 Eh
Thermal correction to Gibbs Free Energy 0.226544 Eh
Sum of electronic and zero-point Energies -805.537727 Eh
Sum of electronic and thermal Energies -805.520574 Eh
Sum of electronic and thermal Enthalpies -805.519630 Eh
Sum of electronic and thermal Free Energies -805.584277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7893 -5.8699 -0.0019 8.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3094 -115.8370 -106.9915 -24.0404 -0.0029 -0.0131

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