GENERAL INFO

Title: 000047441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 3
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: -918.756676853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7718 -3.1200 -1.9221 3.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2879 -109.9242 -129.0885 8.3997 0.4980 -9.5643

JOB |

Energies

Energy Value Units
SCF Done: -918.756678710 Eh
Zero-point correction 0.270224 Eh
Thermal correction to Energy 0.286683 Eh
Thermal correction to Enthalpy 0.287628 Eh
Thermal correction to Gibbs Free Energy 0.226430 Eh
Sum of electronic and zero-point Energies -918.486454 Eh
Sum of electronic and thermal Energies -918.469995 Eh
Sum of electronic and thermal Enthalpies -918.469051 Eh
Sum of electronic and thermal Free Energies -918.530248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7950 3.1105 1.9280 3.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0537 -109.7996 -129.1371 -8.0414 -0.6086 -9.3136

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