GENERAL INFO

Title: 000110950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -690.665354747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2844 -1.0708 -1.0526 1.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9179 -82.4371 -83.4367 -5.7462 -5.1375 -1.5450

JOB |

Energies

Energy Value Units
SCF Done: -690.665315752 Eh
Zero-point correction 0.245088 Eh
Thermal correction to Energy 0.261027 Eh
Thermal correction to Enthalpy 0.261972 Eh
Thermal correction to Gibbs Free Energy 0.198796 Eh
Sum of electronic and zero-point Energies -690.420228 Eh
Sum of electronic and thermal Energies -690.404288 Eh
Sum of electronic and thermal Enthalpies -690.403344 Eh
Sum of electronic and thermal Free Energies -690.466520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2733 1.1736 -0.9405 1.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8566 -82.8825 -83.1675 -6.3310 4.5878 1.7028

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