GENERAL INFO

Title: 000242144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O4
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: -690.704476675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0003 0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8152 -81.0979 -92.1212 -1.2518 -8.1076 -1.6335

JOB |

Energies

Energy Value Units
SCF Done: -690.704469582 Eh
Zero-point correction 0.246172 Eh
Thermal correction to Energy 0.260800 Eh
Thermal correction to Enthalpy 0.261744 Eh
Thermal correction to Gibbs Free Energy 0.205732 Eh
Sum of electronic and zero-point Energies -690.458298 Eh
Sum of electronic and thermal Energies -690.443670 Eh
Sum of electronic and thermal Enthalpies -690.442726 Eh
Sum of electronic and thermal Free Energies -690.498738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0003 0.0000 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2286 -80.8595 -92.9443 -0.0179 -7.6430 -0.0102

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