GENERAL INFO

Title: 000252333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O4
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: -613.383347339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0553 -1.5833 1.1320 1.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5915 -82.9442 -67.3506 -8.0981 3.0483 1.2697

JOB |

Energies

Energy Value Units
SCF Done: -613.383346078 Eh
Zero-point correction 0.212880 Eh
Thermal correction to Energy 0.225702 Eh
Thermal correction to Enthalpy 0.226646 Eh
Thermal correction to Gibbs Free Energy 0.172496 Eh
Sum of electronic and zero-point Energies -613.170466 Eh
Sum of electronic and thermal Energies -613.157644 Eh
Sum of electronic and thermal Enthalpies -613.156700 Eh
Sum of electronic and thermal Free Energies -613.210851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0850 1.9195 -0.3161 1.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7314 -76.1943 -73.1211 -8.1734 4.1902 6.9337

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