GENERAL INFO

Title: 000089146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58270
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: -613.411265811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5216 -0.3658 2.0867 2.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8830 -71.9567 -72.3291 -7.9331 -0.4914 -4.5589

JOB |

Energies

Energy Value Units
SCF Done: -613.411268135 Eh
Zero-point correction 0.210889 Eh
Thermal correction to Energy 0.225758 Eh
Thermal correction to Enthalpy 0.226702 Eh
Thermal correction to Gibbs Free Energy 0.167778 Eh
Sum of electronic and zero-point Energies -613.200379 Eh
Sum of electronic and thermal Energies -613.185510 Eh
Sum of electronic and thermal Enthalpies -613.184566 Eh
Sum of electronic and thermal Free Energies -613.243490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4712 -0.9091 1.9270 2.1821

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9677 -65.9976 -74.4207 -6.5622 -3.7250 -1.8231

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