GENERAL INFO

Title: 000193804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115783
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: -500.199399780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4923 -2.7870 -1.0012 3.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6984 -67.0058 -62.5564 -5.6918 -0.8081 -2.8022

JOB |

Energies

Energy Value Units
SCF Done: -500.199354948 Eh
Zero-point correction 0.203766 Eh
Thermal correction to Energy 0.215695 Eh
Thermal correction to Enthalpy 0.216639 Eh
Thermal correction to Gibbs Free Energy 0.165220 Eh
Sum of electronic and zero-point Energies -499.995588 Eh
Sum of electronic and thermal Energies -499.983660 Eh
Sum of electronic and thermal Enthalpies -499.982715 Eh
Sum of electronic and thermal Free Energies -500.034135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4018 -2.7847 1.0471 3.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3773 -67.1609 -62.7089 5.5632 -0.9062 2.9382

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