GENERAL INFO

Title: 000076969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48397
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: -613.337917256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0026 -0.5720 0.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9421 -75.5704 -74.8402 3.9374 0.0497 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -613.337916021 Eh
Zero-point correction 0.209943 Eh
Thermal correction to Energy 0.224863 Eh
Thermal correction to Enthalpy 0.225807 Eh
Thermal correction to Gibbs Free Energy 0.165509 Eh
Sum of electronic and zero-point Energies -613.127973 Eh
Sum of electronic and thermal Energies -613.113053 Eh
Sum of electronic and thermal Enthalpies -613.112109 Eh
Sum of electronic and thermal Free Energies -613.172407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0006 0.5719 0.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9631 -75.5492 -75.1291 -4.0005 -0.0027 -0.0008

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