GENERAL INFO

Title: 000087974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -500.179637727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4291 3.0463 1.0450 3.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8895 -65.4914 -60.1103 6.3391 0.6149 -1.2950

JOB |

Energies

Energy Value Units
SCF Done: -500.179644616 Eh
Zero-point correction 0.201883 Eh
Thermal correction to Energy 0.214142 Eh
Thermal correction to Enthalpy 0.215086 Eh
Thermal correction to Gibbs Free Energy 0.161536 Eh
Sum of electronic and zero-point Energies -499.977762 Eh
Sum of electronic and thermal Energies -499.965503 Eh
Sum of electronic and thermal Enthalpies -499.964559 Eh
Sum of electronic and thermal Free Energies -500.018108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4412 3.0080 1.1355 3.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2223 -65.5000 -60.1786 6.6885 0.6871 -1.5661

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