GENERAL INFO

Title: 000147405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 O 4
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: -687.089128982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4088 0.2039 1.6669 2.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0697 -82.6791 -81.5220 -12.4706 9.7118 5.4910

JOB |

Energies

Energy Value Units
SCF Done: -687.089113271 Eh
Zero-point correction 0.178327 Eh
Thermal correction to Energy 0.192616 Eh
Thermal correction to Enthalpy 0.193560 Eh
Thermal correction to Gibbs Free Energy 0.135056 Eh
Sum of electronic and zero-point Energies -686.910786 Eh
Sum of electronic and thermal Energies -686.896497 Eh
Sum of electronic and thermal Enthalpies -686.895553 Eh
Sum of electronic and thermal Free Energies -686.954057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4137 0.3946 1.6279 2.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4330 -80.6674 -81.9778 -11.6638 10.6740 4.7561

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