GENERAL INFO

Title: 000153436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -875.224850270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4486 6.7656 -0.0005 7.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9501 -101.0195 -103.2120 5.5517 0.0041 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -875.224850860 Eh
Zero-point correction 0.180494 Eh
Thermal correction to Energy 0.195247 Eh
Thermal correction to Enthalpy 0.196191 Eh
Thermal correction to Gibbs Free Energy 0.137737 Eh
Sum of electronic and zero-point Energies -875.044357 Eh
Sum of electronic and thermal Energies -875.029604 Eh
Sum of electronic and thermal Enthalpies -875.028660 Eh
Sum of electronic and thermal Free Energies -875.087114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4901 6.7443 0.0005 7.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8872 -100.8381 -103.2120 -6.3192 0.0040 0.0016

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