GENERAL INFO

Title: 000081760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52765
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: -687.138311098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0138 0.1832 0.0024 0.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7639 -73.3607 -88.3548 -0.0017 -10.0651 0.0183

JOB |

Energies

Energy Value Units
SCF Done: -687.138286556 Eh
Zero-point correction 0.181441 Eh
Thermal correction to Energy 0.194715 Eh
Thermal correction to Enthalpy 0.195659 Eh
Thermal correction to Gibbs Free Energy 0.137452 Eh
Sum of electronic and zero-point Energies -686.956845 Eh
Sum of electronic and thermal Energies -686.943571 Eh
Sum of electronic and thermal Enthalpies -686.942627 Eh
Sum of electronic and thermal Free Energies -687.000834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0139 0.0000 -0.1834 0.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1017 -86.0168 -73.3730 -11.3996 -0.0574 -0.0487

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