GENERAL INFO

Title: 000162936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -807.015416457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1451 2.4666 0.3748 5.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1416 -95.4225 -106.5269 -4.1402 -3.7260 0.1848

JOB |

Energies

Energy Value Units
SCF Done: -807.015443140 Eh
Zero-point correction 0.297068 Eh
Thermal correction to Energy 0.313529 Eh
Thermal correction to Enthalpy 0.314473 Eh
Thermal correction to Gibbs Free Energy 0.253670 Eh
Sum of electronic and zero-point Energies -806.718375 Eh
Sum of electronic and thermal Energies -806.701915 Eh
Sum of electronic and thermal Enthalpies -806.700970 Eh
Sum of electronic and thermal Free Energies -806.761773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1829 2.4031 -0.2396 5.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2533 -95.3553 -106.5491 4.0036 -3.5392 0.5684

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