GENERAL INFO

Title: 000078122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53365
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: -687.051277397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0574 -0.9920 2.0647 2.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7326 -81.0326 -81.1300 0.2507 5.4085 -3.1985

JOB |

Energies

Energy Value Units
SCF Done: -687.051290743 Eh
Zero-point correction 0.183388 Eh
Thermal correction to Energy 0.195101 Eh
Thermal correction to Enthalpy 0.196046 Eh
Thermal correction to Gibbs Free Energy 0.143653 Eh
Sum of electronic and zero-point Energies -686.867903 Eh
Sum of electronic and thermal Energies -686.856189 Eh
Sum of electronic and thermal Enthalpies -686.855245 Eh
Sum of electronic and thermal Free Energies -686.907638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1479 -0.1797 2.2800 2.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7576 -83.4832 -78.4042 1.2557 4.7721 -2.5849

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