GENERAL INFO

Title: 000256401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O5
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: -838.346411470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5504 1.4197 -0.3123 3.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7128 -111.1541 -96.0366 5.7563 4.1431 -0.9997

JOB |

Energies

Energy Value Units
SCF Done: -838.346365565 Eh
Zero-point correction 0.194733 Eh
Thermal correction to Energy 0.210249 Eh
Thermal correction to Enthalpy 0.211193 Eh
Thermal correction to Gibbs Free Energy 0.152373 Eh
Sum of electronic and zero-point Energies -838.151632 Eh
Sum of electronic and thermal Energies -838.136117 Eh
Sum of electronic and thermal Enthalpies -838.135172 Eh
Sum of electronic and thermal Free Energies -838.193993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6997 0.9960 0.1960 3.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1029 -109.0364 -97.2874 6.7243 4.2874 -2.4256

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