GENERAL INFO

Title: 000081792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 5
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: -838.355736418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2981 -0.2487 2.3473 4.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9993 -102.5890 -97.9718 14.5391 -0.1651 -6.0723

JOB |

Energies

Energy Value Units
SCF Done: -838.355729439 Eh
Zero-point correction 0.195155 Eh
Thermal correction to Energy 0.210467 Eh
Thermal correction to Enthalpy 0.211412 Eh
Thermal correction to Gibbs Free Energy 0.152553 Eh
Sum of electronic and zero-point Energies -838.160574 Eh
Sum of electronic and thermal Energies -838.145262 Eh
Sum of electronic and thermal Enthalpies -838.144318 Eh
Sum of electronic and thermal Free Energies -838.203176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3683 0.1511 2.2221 4.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7610 -100.6501 -98.6856 14.6439 -0.7608 6.5888

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