GENERAL INFO

Title: 000202770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121119
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: -883.384889449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2396 -1.2766 1.0008 2.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6222 -100.7391 -120.3444 -0.2688 -2.9557 0.5916

JOB |

Energies

Energy Value Units
SCF Done: -883.384971560 Eh
Zero-point correction 0.319787 Eh
Thermal correction to Energy 0.340126 Eh
Thermal correction to Enthalpy 0.341070 Eh
Thermal correction to Gibbs Free Energy 0.268553 Eh
Sum of electronic and zero-point Energies -883.065185 Eh
Sum of electronic and thermal Energies -883.044845 Eh
Sum of electronic and thermal Enthalpies -883.043901 Eh
Sum of electronic and thermal Free Energies -883.116418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3828 1.2165 -0.8811 2.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3355 -100.8386 -119.9138 0.0542 3.4505 1.4831

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