GENERAL INFO

Title: 000134310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74516
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: -763.414158910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8090 1.2821 0.9369 1.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8284 -84.4156 -87.6452 15.5423 -3.5497 2.0053

JOB |

Energies

Energy Value Units
SCF Done: -763.414171744 Eh
Zero-point correction 0.206221 Eh
Thermal correction to Energy 0.221672 Eh
Thermal correction to Enthalpy 0.222616 Eh
Thermal correction to Gibbs Free Energy 0.162064 Eh
Sum of electronic and zero-point Energies -763.207950 Eh
Sum of electronic and thermal Energies -763.192500 Eh
Sum of electronic and thermal Enthalpies -763.191556 Eh
Sum of electronic and thermal Free Energies -763.252108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7558 1.2443 1.0276 1.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3605 -84.2043 -87.7273 15.5067 -2.8021 2.3830

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