GENERAL INFO

Title: 000029788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22205
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: -687.138298934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0159 -1.3628 -1.7429 2.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1511 -73.6098 -79.8694 0.0402 -0.0282 -3.4313

JOB |

Energies

Energy Value Units
SCF Done: -687.138242003 Eh
Zero-point correction 0.181449 Eh
Thermal correction to Energy 0.194740 Eh
Thermal correction to Enthalpy 0.195684 Eh
Thermal correction to Gibbs Free Energy 0.137081 Eh
Sum of electronic and zero-point Energies -686.956793 Eh
Sum of electronic and thermal Energies -686.943502 Eh
Sum of electronic and thermal Enthalpies -686.942558 Eh
Sum of electronic and thermal Free Energies -687.001161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0069 -1.7562 1.3454 2.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1531 -75.6008 -77.8688 0.0126 0.0215 4.5332

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