GENERAL INFO

Title: 000170903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108174
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: -500.138370152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4000 1.5403 -2.4156 3.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0094 -61.2839 -61.5384 7.2249 -10.4613 5.6877

JOB |

Energies

Energy Value Units
SCF Done: -500.138369521 Eh
Zero-point correction 0.201956 Eh
Thermal correction to Energy 0.214722 Eh
Thermal correction to Enthalpy 0.215667 Eh
Thermal correction to Gibbs Free Energy 0.161730 Eh
Sum of electronic and zero-point Energies -499.936414 Eh
Sum of electronic and thermal Energies -499.923647 Eh
Sum of electronic and thermal Enthalpies -499.922703 Eh
Sum of electronic and thermal Free Energies -499.976639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3494 -1.2563 2.6015 3.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8047 -60.0058 -63.3073 -5.9523 11.4444 5.6631

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