GENERAL INFO

Title: 000238793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10O7
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: -1140.93203007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7561 -4.0709 -0.0050 6.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7158 -110.0921 -130.9494 -8.9980 0.2112 0.0211

JOB |

Energies

Energy Value Units
SCF Done: -1140.93202945 Eh
Zero-point correction 0.229173 Eh
Thermal correction to Energy 0.247058 Eh
Thermal correction to Enthalpy 0.248003 Eh
Thermal correction to Gibbs Free Energy 0.184288 Eh
Sum of electronic and zero-point Energies -1140.702857 Eh
Sum of electronic and thermal Energies -1140.684971 Eh
Sum of electronic and thermal Enthalpies -1140.684027 Eh
Sum of electronic and thermal Free Energies -1140.747742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7138 4.1198 0.0005 6.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2101 -109.9086 -130.9480 -8.2778 -0.0018 -0.0153

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