GENERAL INFO

Title: 000186903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 4
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: -993.974621761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2006 -1.7470 0.6986 1.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0789 -112.2114 -137.7749 -9.8795 0.3370 -12.2788

JOB |

Energies

Energy Value Units
SCF Done: -993.974617035 Eh
Zero-point correction 0.270511 Eh
Thermal correction to Energy 0.290161 Eh
Thermal correction to Enthalpy 0.291105 Eh
Thermal correction to Gibbs Free Energy 0.219991 Eh
Sum of electronic and zero-point Energies -993.704106 Eh
Sum of electronic and thermal Energies -993.684456 Eh
Sum of electronic and thermal Enthalpies -993.683512 Eh
Sum of electronic and thermal Free Energies -993.754626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1821 1.7549 -0.6838 1.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7547 -112.4169 -137.9729 9.3334 -0.6452 -12.1101

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