GENERAL INFO

Title: 000005099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -1295.71762329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0226 1.9354 -3.1386 3.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1512 -150.2047 -147.7074 32.7914 -22.0661 -7.9962

JOB |

Energies

Energy Value Units
SCF Done: -1295.71760452 Eh
Zero-point correction 0.307388 Eh
Thermal correction to Energy 0.332485 Eh
Thermal correction to Enthalpy 0.333429 Eh
Thermal correction to Gibbs Free Energy 0.248052 Eh
Sum of electronic and zero-point Energies -1295.410217 Eh
Sum of electronic and thermal Energies -1295.385119 Eh
Sum of electronic and thermal Enthalpies -1295.384175 Eh
Sum of electronic and thermal Free Energies -1295.469553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1901 -1.4225 -3.3464 3.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9541 -156.6344 -146.3588 25.7263 26.0348 4.8939

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