GENERAL INFO

Title: 000293008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O5
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: -991.821489800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9326 3.1197 0.5946 3.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1603 -119.7125 -110.7457 -17.9113 -1.8680 -5.0042

JOB |

Energies

Energy Value Units
SCF Done: -991.821504379 Eh
Zero-point correction 0.241374 Eh
Thermal correction to Energy 0.260079 Eh
Thermal correction to Enthalpy 0.261023 Eh
Thermal correction to Gibbs Free Energy 0.192346 Eh
Sum of electronic and zero-point Energies -991.580131 Eh
Sum of electronic and thermal Energies -991.561425 Eh
Sum of electronic and thermal Enthalpies -991.560481 Eh
Sum of electronic and thermal Free Energies -991.629158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9661 -3.1589 -0.2062 3.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3351 -122.2532 -109.2683 -17.9997 -3.4705 0.6144

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