GENERAL INFO

Title: 000084489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -688.487826329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -7.3947 -0.0416 7.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4278 -84.6421 -74.7482 0.0004 -0.1220 -0.0532

JOB |

Energies

Energy Value Units
SCF Done: -688.487826322 Eh
Zero-point correction 0.213598 Eh
Thermal correction to Energy 0.229050 Eh
Thermal correction to Enthalpy 0.229994 Eh
Thermal correction to Gibbs Free Energy 0.167823 Eh
Sum of electronic and zero-point Energies -688.274228 Eh
Sum of electronic and thermal Energies -688.258777 Eh
Sum of electronic and thermal Enthalpies -688.257833 Eh
Sum of electronic and thermal Free Energies -688.320004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -7.3948 0.0163 7.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4280 -84.2778 -74.7478 -0.0004 -0.1278 -0.0043

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