GENERAL INFO

Title: 000016683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12245
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: -613.233006935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4824 0.0000 1.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4340 -59.5429 -68.9293 0.0003 -3.8980 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -613.233009812 Eh
Zero-point correction 0.212054 Eh
Thermal correction to Energy 0.225797 Eh
Thermal correction to Enthalpy 0.226741 Eh
Thermal correction to Gibbs Free Energy 0.167771 Eh
Sum of electronic and zero-point Energies -613.020955 Eh
Sum of electronic and thermal Energies -613.007213 Eh
Sum of electronic and thermal Enthalpies -613.006269 Eh
Sum of electronic and thermal Free Energies -613.065238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4823 0.0000 1.4823

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0354 -59.8400 -69.3275 0.0002 -5.4013 0.0001

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