GENERAL INFO

Title: 000288602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184016
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: -613.364330101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6740 0.4939 0.3432 3.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9434 -71.9625 -76.2129 8.9420 -3.4970 -0.3808

JOB |

Energies

Energy Value Units
SCF Done: -613.364318060 Eh
Zero-point correction 0.211754 Eh
Thermal correction to Energy 0.226537 Eh
Thermal correction to Enthalpy 0.227481 Eh
Thermal correction to Gibbs Free Energy 0.168317 Eh
Sum of electronic and zero-point Energies -613.152564 Eh
Sum of electronic and thermal Energies -613.137781 Eh
Sum of electronic and thermal Enthalpies -613.136837 Eh
Sum of electronic and thermal Free Energies -613.196001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6743 0.2349 0.5513 3.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9521 -74.3011 -73.0228 6.9523 -5.7706 -2.3915

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