GENERAL INFO

Title: 000026113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 O 4
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: -881.993195014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0794 5.6208 -1.1136 5.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2981 -115.0363 -111.3225 1.9677 -10.6082 3.2971

JOB |

Energies

Energy Value Units
SCF Done: -881.993229831 Eh
Zero-point correction 0.297039 Eh
Thermal correction to Energy 0.315857 Eh
Thermal correction to Enthalpy 0.316801 Eh
Thermal correction to Gibbs Free Energy 0.247393 Eh
Sum of electronic and zero-point Energies -881.696191 Eh
Sum of electronic and thermal Energies -881.677373 Eh
Sum of electronic and thermal Enthalpies -881.676429 Eh
Sum of electronic and thermal Free Energies -881.745837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4640 5.5929 1.5807 5.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8107 -113.1276 -111.5937 -0.7118 -10.9203 -2.0556

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