GENERAL INFO

Title: 000002544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -764.648181693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1754 2.2176 -1.9954 2.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8583 -83.6387 -85.9883 -6.6351 2.5074 4.3248

JOB |

Energies

Energy Value Units
SCF Done: -764.647942841 Eh
Zero-point correction 0.230798 Eh
Thermal correction to Energy 0.245047 Eh
Thermal correction to Enthalpy 0.245991 Eh
Thermal correction to Gibbs Free Energy 0.190372 Eh
Sum of electronic and zero-point Energies -764.417145 Eh
Sum of electronic and thermal Energies -764.402896 Eh
Sum of electronic and thermal Enthalpies -764.401952 Eh
Sum of electronic and thermal Free Energies -764.457571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1906 2.2148 1.9968 2.9881

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4746 -86.3000 -86.0619 7.8480 1.7608 -4.8545

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