GENERAL INFO

Title: 000160246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 5
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: -1069.08324582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7680 2.2680 0.2076 2.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0082 -119.7938 -134.6556 1.0318 5.1353 1.7339

JOB |

Energies

Energy Value Units
SCF Done: -1069.08324338 Eh
Zero-point correction 0.277563 Eh
Thermal correction to Energy 0.297277 Eh
Thermal correction to Enthalpy 0.298221 Eh
Thermal correction to Gibbs Free Energy 0.228709 Eh
Sum of electronic and zero-point Energies -1068.805680 Eh
Sum of electronic and thermal Energies -1068.785966 Eh
Sum of electronic and thermal Enthalpies -1068.785022 Eh
Sum of electronic and thermal Free Energies -1068.854534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7973 2.2253 0.3628 2.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2478 -119.0532 -135.3971 1.5686 0.5823 1.3185

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