GENERAL INFO

Title: 000094969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61361
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: -500.173689539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5213 -2.8818 -0.0420 2.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4654 -66.7191 -60.2867 -4.6088 -0.0265 -0.0407

JOB |

Energies

Energy Value Units
SCF Done: -500.173690434 Eh
Zero-point correction 0.202839 Eh
Thermal correction to Energy 0.215472 Eh
Thermal correction to Enthalpy 0.216416 Eh
Thermal correction to Gibbs Free Energy 0.161632 Eh
Sum of electronic and zero-point Energies -499.970851 Eh
Sum of electronic and thermal Energies -499.958219 Eh
Sum of electronic and thermal Enthalpies -499.957275 Eh
Sum of electronic and thermal Free Energies -500.012058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5159 -2.8831 0.0121 2.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5330 -66.8615 -60.2865 4.8306 0.0019 -0.0440

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