GENERAL INFO

Title: 000079137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51624
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: -538.230019133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8815 0.0287 -0.1897 2.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5383 -70.9384 -66.4876 -5.5827 1.9331 0.1823

JOB |

Energies

Energy Value Units
SCF Done: -538.230010523 Eh
Zero-point correction 0.207534 Eh
Thermal correction to Energy 0.221337 Eh
Thermal correction to Enthalpy 0.222281 Eh
Thermal correction to Gibbs Free Energy 0.163540 Eh
Sum of electronic and zero-point Energies -538.022476 Eh
Sum of electronic and thermal Energies -538.008674 Eh
Sum of electronic and thermal Enthalpies -538.007729 Eh
Sum of electronic and thermal Free Energies -538.066471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8879 0.0013 0.0293 2.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9787 -71.1092 -66.5837 5.4344 0.0917 -0.0101

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