GENERAL INFO

Title: 000033472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -883.349644230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0811 -0.2568 -0.2656 0.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9338 -106.3757 -109.5488 15.0934 10.0977 -0.3283

JOB |

Energies

Energy Value Units
SCF Done: -883.349645104 Eh
Zero-point correction 0.323760 Eh
Thermal correction to Energy 0.341486 Eh
Thermal correction to Enthalpy 0.342430 Eh
Thermal correction to Gibbs Free Energy 0.278570 Eh
Sum of electronic and zero-point Energies -883.025885 Eh
Sum of electronic and thermal Energies -883.008159 Eh
Sum of electronic and thermal Enthalpies -883.007215 Eh
Sum of electronic and thermal Free Energies -883.071075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0861 0.2515 0.2690 0.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4352 -106.6878 -109.7618 -15.6272 -10.9819 -0.5353

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