GENERAL INFO

Title: 000011188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -575.331615032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0226 -0.7376 2.8414 4.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7627 -66.5254 -68.9122 -6.0301 5.7793 -1.5999

JOB |

Energies

Energy Value Units
SCF Done: -575.331633213 Eh
Zero-point correction 0.208475 Eh
Thermal correction to Energy 0.221480 Eh
Thermal correction to Enthalpy 0.222424 Eh
Thermal correction to Gibbs Free Energy 0.167790 Eh
Sum of electronic and zero-point Energies -575.123158 Eh
Sum of electronic and thermal Energies -575.110153 Eh
Sum of electronic and thermal Enthalpies -575.109209 Eh
Sum of electronic and thermal Free Energies -575.163843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1350 2.7494 0.3750 4.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1072 -66.7041 -68.4346 6.3129 5.2832 1.4242

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