GENERAL INFO

Title: 000271759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O4
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: -687.111995355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1684 -7.0224 -0.0001 7.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4912 -81.9572 -81.9464 -13.3478 0.0061 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -687.111995071 Eh
Zero-point correction 0.179955 Eh
Thermal correction to Energy 0.192770 Eh
Thermal correction to Enthalpy 0.193715 Eh
Thermal correction to Gibbs Free Energy 0.140394 Eh
Sum of electronic and zero-point Energies -686.932040 Eh
Sum of electronic and thermal Energies -686.919225 Eh
Sum of electronic and thermal Enthalpies -686.918281 Eh
Sum of electronic and thermal Free Energies -686.971601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1344 -7.0328 0.0001 7.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8328 -82.5158 -81.9463 14.1370 0.0051 0.0043

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