GENERAL INFO

Title: 000087117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 3
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: -538.245848553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6999 0.2261 -1.9006 2.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8857 -69.3605 -67.3052 -9.1701 4.1445 -1.3336

JOB |

Energies

Energy Value Units
SCF Done: -538.245788429 Eh
Zero-point correction 0.211884 Eh
Thermal correction to Energy 0.223560 Eh
Thermal correction to Enthalpy 0.224504 Eh
Thermal correction to Gibbs Free Energy 0.173591 Eh
Sum of electronic and zero-point Energies -538.033904 Eh
Sum of electronic and thermal Energies -538.022229 Eh
Sum of electronic and thermal Enthalpies -538.021285 Eh
Sum of electronic and thermal Free Energies -538.072197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6548 0.4080 1.8864 2.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4772 -69.3555 -67.6196 9.3581 3.0826 1.3015

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