GENERAL INFO

Title: 000108184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84547
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: -918.770159378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6559 -1.0855 -2.2242 4.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0388 -109.6393 -127.0376 -0.1551 -4.2424 -6.9254

JOB |

Energies

Energy Value Units
SCF Done: -918.770147041 Eh
Zero-point correction 0.271017 Eh
Thermal correction to Energy 0.287268 Eh
Thermal correction to Enthalpy 0.288213 Eh
Thermal correction to Gibbs Free Energy 0.227854 Eh
Sum of electronic and zero-point Energies -918.499130 Eh
Sum of electronic and thermal Energies -918.482879 Eh
Sum of electronic and thermal Enthalpies -918.481934 Eh
Sum of electronic and thermal Free Energies -918.542293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6488 1.0445 2.2552 4.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7921 -109.6938 -126.9557 -0.5589 3.9934 -6.9298

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