GENERAL INFO

Title: 000092814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59718
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: -500.189998872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6048 0.9941 1.0174 3.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2630 -63.1111 -60.8826 2.0038 2.8394 0.3790

JOB |

Energies

Energy Value Units
SCF Done: -500.189999732 Eh
Zero-point correction 0.202481 Eh
Thermal correction to Energy 0.215151 Eh
Thermal correction to Enthalpy 0.216095 Eh
Thermal correction to Gibbs Free Energy 0.162688 Eh
Sum of electronic and zero-point Energies -499.987519 Eh
Sum of electronic and thermal Energies -499.974849 Eh
Sum of electronic and thermal Enthalpies -499.973905 Eh
Sum of electronic and thermal Free Energies -500.027312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5433 -1.0903 1.1288 3.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1659 -63.3845 -61.1181 2.3319 -3.2176 -0.0811

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