GENERAL INFO

Title: 000257281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O4
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: -884.545642389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3079 -0.6440 -3.0303 6.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7199 -117.2770 -112.3873 -15.8875 11.4848 0.0413

JOB |

Energies

Energy Value Units
SCF Done: -884.545649418 Eh
Zero-point correction 0.345403 Eh
Thermal correction to Energy 0.363807 Eh
Thermal correction to Enthalpy 0.364751 Eh
Thermal correction to Gibbs Free Energy 0.301078 Eh
Sum of electronic and zero-point Energies -884.200246 Eh
Sum of electronic and thermal Energies -884.181843 Eh
Sum of electronic and thermal Enthalpies -884.180899 Eh
Sum of electronic and thermal Free Energies -884.244571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2822 -0.6110 -3.0816 6.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2957 -117.4180 -112.6045 -15.9252 11.8045 0.2587

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