GENERAL INFO

Title: 000156183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94636
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: -805.696918275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3801 0.5039 -0.0075 2.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9701 -88.8089 -109.3450 -4.1793 0.0008 -0.0823

JOB |

Energies

Energy Value Units
SCF Done: -805.696830291 Eh
Zero-point correction 0.267887 Eh
Thermal correction to Energy 0.285229 Eh
Thermal correction to Enthalpy 0.286173 Eh
Thermal correction to Gibbs Free Energy 0.223378 Eh
Sum of electronic and zero-point Energies -805.428943 Eh
Sum of electronic and thermal Energies -805.411601 Eh
Sum of electronic and thermal Enthalpies -805.410657 Eh
Sum of electronic and thermal Free Energies -805.473452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3287 0.7047 0.0048 2.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0333 -88.1580 -109.3438 3.6626 -0.0235 0.0088

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