GENERAL INFO

Title: 000042729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29711
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: -808.164984722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8166 2.1588 0.5848 2.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9141 -118.6681 -100.4719 -2.7527 2.6636 1.6488

JOB |

Energies

Energy Value Units
SCF Done: -808.164965136 Eh
Zero-point correction 0.315336 Eh
Thermal correction to Energy 0.333591 Eh
Thermal correction to Enthalpy 0.334535 Eh
Thermal correction to Gibbs Free Energy 0.264007 Eh
Sum of electronic and zero-point Energies -807.849630 Eh
Sum of electronic and thermal Energies -807.831374 Eh
Sum of electronic and thermal Enthalpies -807.830430 Eh
Sum of electronic and thermal Free Energies -807.900958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8085 2.2329 0.1680 2.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6038 -115.8140 -103.5236 1.2720 3.3644 -6.9975

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