GENERAL INFO

Title: 000080865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -613.375215075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6265 0.7570 -0.5921 1.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3801 -70.3561 -72.3940 2.4028 1.3452 5.8878

JOB |

Energies

Energy Value Units
SCF Done: -613.375204766 Eh
Zero-point correction 0.213528 Eh
Thermal correction to Energy 0.226971 Eh
Thermal correction to Enthalpy 0.227915 Eh
Thermal correction to Gibbs Free Energy 0.171444 Eh
Sum of electronic and zero-point Energies -613.161677 Eh
Sum of electronic and thermal Energies -613.148233 Eh
Sum of electronic and thermal Enthalpies -613.147289 Eh
Sum of electronic and thermal Free Energies -613.203761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6778 0.1348 0.9159 1.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0495 -67.9937 -75.3037 -1.1306 2.7466 -4.3148

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