GENERAL INFO

Title: 000068213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 O 6
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: -951.575943715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8268 -0.7723 3.0704 3.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0009 -114.4347 -111.3390 -9.3670 -5.7149 2.6695

JOB |

Energies

Energy Value Units
SCF Done: -951.575942731 Eh
Zero-point correction 0.205249 Eh
Thermal correction to Energy 0.221795 Eh
Thermal correction to Enthalpy 0.222739 Eh
Thermal correction to Gibbs Free Energy 0.161434 Eh
Sum of electronic and zero-point Energies -951.370693 Eh
Sum of electronic and thermal Energies -951.354148 Eh
Sum of electronic and thermal Enthalpies -951.353203 Eh
Sum of electronic and thermal Free Energies -951.414509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2091 -2.3017 1.7838 3.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2230 -114.5673 -110.8071 -8.8297 -7.6260 -0.5950

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