GENERAL INFO

Title: 000148477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80202
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: -538.187399620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6404 -5.2484 0.9643 5.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6879 -71.6478 -65.1784 -1.1574 -0.9111 -1.5421

JOB |

Energies

Energy Value Units
SCF Done: -538.187391259 Eh
Zero-point correction 0.211534 Eh
Thermal correction to Energy 0.222705 Eh
Thermal correction to Enthalpy 0.223649 Eh
Thermal correction to Gibbs Free Energy 0.174849 Eh
Sum of electronic and zero-point Energies -537.975858 Eh
Sum of electronic and thermal Energies -537.964686 Eh
Sum of electronic and thermal Enthalpies -537.963742 Eh
Sum of electronic and thermal Free Energies -538.012542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6212 -5.2317 1.0623 5.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6717 -71.6880 -65.2965 -1.2377 -0.8157 -1.0713

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