GENERAL INFO

Title: 000065042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 8
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: -1294.56861141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.9921 -0.0273 0.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1747 -121.0679 -160.9581 -0.0777 4.0745 0.8043

JOB |

Energies

Energy Value Units
SCF Done: -1294.56862391 Eh
Zero-point correction 0.286450 Eh
Thermal correction to Energy 0.310244 Eh
Thermal correction to Enthalpy 0.311189 Eh
Thermal correction to Gibbs Free Energy 0.228582 Eh
Sum of electronic and zero-point Energies -1294.282174 Eh
Sum of electronic and thermal Energies -1294.258379 Eh
Sum of electronic and thermal Enthalpies -1294.257435 Eh
Sum of electronic and thermal Free Energies -1294.340042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.9922 -0.0074 0.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9187 -120.7804 -161.2345 -0.0062 0.0199 0.0033

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