GENERAL INFO

Title: 000095938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64706
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: -687.130598793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4460 0.4794 -1.1934 1.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5871 -68.1465 -87.9108 -1.1679 -4.2020 -3.0153

JOB |

Energies

Energy Value Units
SCF Done: -687.130542069 Eh
Zero-point correction 0.180282 Eh
Thermal correction to Energy 0.193663 Eh
Thermal correction to Enthalpy 0.194607 Eh
Thermal correction to Gibbs Free Energy 0.139261 Eh
Sum of electronic and zero-point Energies -686.950261 Eh
Sum of electronic and thermal Energies -686.936879 Eh
Sum of electronic and thermal Enthalpies -686.935935 Eh
Sum of electronic and thermal Free Energies -686.991281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4845 -0.5187 -1.1276 1.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1132 -67.8160 -88.0648 -0.8571 4.0624 1.1833

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