GENERAL INFO

Title: 000088208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -809.448555382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4975 0.4558 -0.0299 2.5389

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3075 -99.4129 -112.0124 4.4380 -0.1285 -0.1642

JOB |

Energies

Energy Value Units
SCF Done: -809.448573746 Eh
Zero-point correction 0.337006 Eh
Thermal correction to Energy 0.356424 Eh
Thermal correction to Enthalpy 0.357368 Eh
Thermal correction to Gibbs Free Energy 0.291090 Eh
Sum of electronic and zero-point Energies -809.111568 Eh
Sum of electronic and thermal Energies -809.092150 Eh
Sum of electronic and thermal Enthalpies -809.091206 Eh
Sum of electronic and thermal Free Energies -809.157484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4869 -0.5127 0.0013 2.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0857 -99.6750 -112.0132 -4.8402 0.0013 -0.0013

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