GENERAL INFO

Title: 000146167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -763.411189439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4080 0.2741 -0.1035 3.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6511 -67.7304 -89.1649 15.2969 0.9162 -0.1577

JOB |

Energies

Energy Value Units
SCF Done: -763.411186962 Eh
Zero-point correction 0.206201 Eh
Thermal correction to Energy 0.221612 Eh
Thermal correction to Enthalpy 0.222556 Eh
Thermal correction to Gibbs Free Energy 0.163536 Eh
Sum of electronic and zero-point Energies -763.204986 Eh
Sum of electronic and thermal Energies -763.189575 Eh
Sum of electronic and thermal Enthalpies -763.188631 Eh
Sum of electronic and thermal Free Energies -763.247651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4162 -0.1740 0.0100 3.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2722 -68.6571 -89.1341 -16.6127 -0.0238 0.0425

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