GENERAL INFO

Title: 000121701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92330
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: -538.241151693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3531 1.6938 0.7771 2.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1055 -67.2283 -72.9213 1.6346 -1.7149 -7.1779

JOB |

Energies

Energy Value Units
SCF Done: -538.241134828 Eh
Zero-point correction 0.207246 Eh
Thermal correction to Energy 0.220906 Eh
Thermal correction to Enthalpy 0.221850 Eh
Thermal correction to Gibbs Free Energy 0.164465 Eh
Sum of electronic and zero-point Energies -538.033889 Eh
Sum of electronic and thermal Energies -538.020229 Eh
Sum of electronic and thermal Enthalpies -538.019285 Eh
Sum of electronic and thermal Free Energies -538.076670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5355 0.9731 1.4136 2.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0379 -75.3648 -64.9000 -0.7697 -3.2135 -4.9848

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