GENERAL INFO

Title: 000138016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70540
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: -500.189800486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3708 0.3825 -0.0516 0.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4605 -67.6931 -60.4079 -14.7358 -0.0387 -0.1883

JOB |

Energies

Energy Value Units
SCF Done: -500.189795969 Eh
Zero-point correction 0.203841 Eh
Thermal correction to Energy 0.216356 Eh
Thermal correction to Enthalpy 0.217300 Eh
Thermal correction to Gibbs Free Energy 0.163057 Eh
Sum of electronic and zero-point Energies -499.985955 Eh
Sum of electronic and thermal Energies -499.973440 Eh
Sum of electronic and thermal Enthalpies -499.972496 Eh
Sum of electronic and thermal Free Energies -500.026739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3740 0.3783 0.0587 0.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2711 -67.9481 -60.4032 14.5941 0.2139 0.0873

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