GENERAL INFO

Title: 000084695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 5
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: -650.439691527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7843 -4.5481 -0.1260 4.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1237 -74.8420 -75.3586 9.9947 -2.1926 -3.2746

JOB |

Energies

Energy Value Units
SCF Done: -650.439703001 Eh
Zero-point correction 0.212602 Eh
Thermal correction to Energy 0.226129 Eh
Thermal correction to Enthalpy 0.227074 Eh
Thermal correction to Gibbs Free Energy 0.173609 Eh
Sum of electronic and zero-point Energies -650.227101 Eh
Sum of electronic and thermal Energies -650.213574 Eh
Sum of electronic and thermal Enthalpies -650.212629 Eh
Sum of electronic and thermal Free Energies -650.266094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3688 4.6812 -0.3150 4.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3913 -76.8147 -75.6157 8.9027 2.1024 3.1187

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