GENERAL INFO

Title: 000219698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O5
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: -650.437491927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0210 -0.4804 0.6679 1.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4203 -68.0362 -70.9793 -0.9950 0.6209 6.2425

JOB |

Energies

Energy Value Units
SCF Done: -650.437482607 Eh
Zero-point correction 0.213706 Eh
Thermal correction to Energy 0.226619 Eh
Thermal correction to Enthalpy 0.227563 Eh
Thermal correction to Gibbs Free Energy 0.175332 Eh
Sum of electronic and zero-point Energies -650.223777 Eh
Sum of electronic and thermal Energies -650.210864 Eh
Sum of electronic and thermal Enthalpies -650.209920 Eh
Sum of electronic and thermal Free Energies -650.262151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0342 -0.5336 0.6043 1.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2920 -68.7435 -70.2871 -0.6445 1.2306 6.3750

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