GENERAL INFO

Title: 000288144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192359
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: -838.384853465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5429 -2.5179 -0.3961 5.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1080 -106.4690 -92.4400 2.8640 19.6863 -0.9702

JOB |

Energies

Energy Value Units
SCF Done: -838.384860253 Eh
Zero-point correction 0.195506 Eh
Thermal correction to Energy 0.211051 Eh
Thermal correction to Enthalpy 0.211996 Eh
Thermal correction to Gibbs Free Energy 0.149322 Eh
Sum of electronic and zero-point Energies -838.189354 Eh
Sum of electronic and thermal Energies -838.173809 Eh
Sum of electronic and thermal Enthalpies -838.172865 Eh
Sum of electronic and thermal Free Energies -838.235538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5258 -2.1485 -1.4263 5.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4796 -101.8040 -96.3792 -14.7181 12.6312 -7.4481

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