GENERAL INFO

Title: 000297217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O5
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: -763.426828964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5875 0.0063 5.3574 5.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7847 -79.1725 -93.2336 1.5310 -0.5552 0.8436

JOB |

Energies

Energy Value Units
SCF Done: -763.426885258 Eh
Zero-point correction 0.205536 Eh
Thermal correction to Energy 0.221324 Eh
Thermal correction to Enthalpy 0.222268 Eh
Thermal correction to Gibbs Free Energy 0.161721 Eh
Sum of electronic and zero-point Energies -763.221349 Eh
Sum of electronic and thermal Energies -763.205562 Eh
Sum of electronic and thermal Enthalpies -763.204617 Eh
Sum of electronic and thermal Free Energies -763.265165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6690 -0.4798 -5.3109 5.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3190 -79.4309 -93.7786 0.3059 -0.0764 1.0231

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