GENERAL INFO

Title: 000243760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O6
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: -1145.38492912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1959 3.3689 1.3336 4.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5922 -133.6556 -142.9736 8.9218 -2.4887 -6.5156

JOB |

Energies

Energy Value Units
SCF Done: -1145.38492491 Eh
Zero-point correction 0.301175 Eh
Thermal correction to Energy 0.323604 Eh
Thermal correction to Enthalpy 0.324548 Eh
Thermal correction to Gibbs Free Energy 0.248184 Eh
Sum of electronic and zero-point Energies -1145.083750 Eh
Sum of electronic and thermal Energies -1145.061321 Eh
Sum of electronic and thermal Enthalpies -1145.060377 Eh
Sum of electronic and thermal Free Energies -1145.136741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0939 3.4795 1.2083 4.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6160 -134.7473 -142.7765 9.5469 -1.9050 -7.4845

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