GENERAL INFO

Title: 000107295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85212
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: -690.680099640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4997 -2.5869 1.9340 3.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2693 -85.1608 -82.9500 -7.0950 1.5869 2.3827

JOB |

Energies

Energy Value Units
SCF Done: -690.680086222 Eh
Zero-point correction 0.245332 Eh
Thermal correction to Energy 0.262172 Eh
Thermal correction to Enthalpy 0.263117 Eh
Thermal correction to Gibbs Free Energy 0.198490 Eh
Sum of electronic and zero-point Energies -690.434754 Eh
Sum of electronic and thermal Energies -690.417914 Eh
Sum of electronic and thermal Enthalpies -690.416970 Eh
Sum of electronic and thermal Free Energies -690.481596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4950 -2.7588 -1.6839 3.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1819 -85.9206 -82.7418 7.2166 1.1496 -2.3158

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