GENERAL INFO

Title: 000007942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5699
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: -687.121277439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 2.8161 -1.7491 3.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1915 -77.0651 -80.3048 0.0849 0.1316 -2.8175

JOB |

Energies

Energy Value Units
SCF Done: -687.121249018 Eh
Zero-point correction 0.178831 Eh
Thermal correction to Energy 0.192972 Eh
Thermal correction to Enthalpy 0.193917 Eh
Thermal correction to Gibbs Free Energy 0.135077 Eh
Sum of electronic and zero-point Energies -686.942418 Eh
Sum of electronic and thermal Energies -686.928277 Eh
Sum of electronic and thermal Enthalpies -686.927332 Eh
Sum of electronic and thermal Free Energies -686.986172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -3.3151 0.0087 3.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1930 -75.0534 -81.9273 0.0015 -0.1594 -0.2141

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