GENERAL INFO

Title: 000064810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38850
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: -687.096650950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7131 -0.2887 -1.3930 1.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9651 -77.9354 -86.3525 -2.1385 5.9035 -0.0605

JOB |

Energies

Energy Value Units
SCF Done: -687.096653474 Eh
Zero-point correction 0.181604 Eh
Thermal correction to Energy 0.193597 Eh
Thermal correction to Enthalpy 0.194541 Eh
Thermal correction to Gibbs Free Energy 0.140002 Eh
Sum of electronic and zero-point Energies -686.915049 Eh
Sum of electronic and thermal Energies -686.903056 Eh
Sum of electronic and thermal Enthalpies -686.902112 Eh
Sum of electronic and thermal Free Energies -686.956652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7131 -0.4676 1.3435 1.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8568 -78.1195 -86.2448 1.3803 6.0368 1.2066

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