GENERAL INFO

Title: 000002948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -990.571432799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2985 0.5353 -2.1845 5.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7533 -110.8986 -120.6085 -3.5950 -3.1149 -7.4853

JOB |

Energies

Energy Value Units
SCF Done: -990.571465258 Eh
Zero-point correction 0.219539 Eh
Thermal correction to Energy 0.237080 Eh
Thermal correction to Enthalpy 0.238024 Eh
Thermal correction to Gibbs Free Energy 0.174065 Eh
Sum of electronic and zero-point Energies -990.351926 Eh
Sum of electronic and thermal Energies -990.334385 Eh
Sum of electronic and thermal Enthalpies -990.333441 Eh
Sum of electronic and thermal Free Energies -990.397401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3668 0.4198 2.0380 5.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9880 -110.8177 -120.8806 4.2875 -2.5128 7.1983

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