GENERAL INFO

Title: 000156280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -685.868871757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4427 2.3311 0.4345 2.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2624 -96.6403 -80.5403 -0.4481 -1.1360 -3.6650

JOB |

Energies

Energy Value Units
SCF Done: -685.868884631 Eh
Zero-point correction 0.157518 Eh
Thermal correction to Energy 0.170341 Eh
Thermal correction to Enthalpy 0.171285 Eh
Thermal correction to Gibbs Free Energy 0.117681 Eh
Sum of electronic and zero-point Energies -685.711367 Eh
Sum of electronic and thermal Energies -685.698544 Eh
Sum of electronic and thermal Enthalpies -685.697600 Eh
Sum of electronic and thermal Free Energies -685.751203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3732 -2.4115 0.0405 2.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1250 -97.2044 -79.7749 -0.7315 -0.1270 -0.0695

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