GENERAL INFO

Title: 000110717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88893
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: -500.143313775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5395 2.4351 1.7031 4.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3571 -62.6049 -58.8886 1.0224 -8.8564 0.9065

JOB |

Energies

Energy Value Units
SCF Done: -500.143324724 Eh
Zero-point correction 0.205955 Eh
Thermal correction to Energy 0.217082 Eh
Thermal correction to Enthalpy 0.218026 Eh
Thermal correction to Gibbs Free Energy 0.167258 Eh
Sum of electronic and zero-point Energies -499.937370 Eh
Sum of electronic and thermal Energies -499.926243 Eh
Sum of electronic and thermal Enthalpies -499.925299 Eh
Sum of electronic and thermal Free Energies -499.976067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4829 -1.5662 2.6027 4.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2201 -62.4208 -58.9548 4.6830 7.4688 1.0580

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