GENERAL INFO

Title: 000047415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 1
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: -768.428123389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7917 -3.0602 -0.5634 3.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8705 -109.3321 -114.1721 -8.4743 -1.8025 -3.1141

JOB |

Energies

Energy Value Units
SCF Done: -768.428122571 Eh
Zero-point correction 0.262295 Eh
Thermal correction to Energy 0.276279 Eh
Thermal correction to Enthalpy 0.277223 Eh
Thermal correction to Gibbs Free Energy 0.221672 Eh
Sum of electronic and zero-point Energies -768.165828 Eh
Sum of electronic and thermal Energies -768.151844 Eh
Sum of electronic and thermal Enthalpies -768.150899 Eh
Sum of electronic and thermal Free Energies -768.206451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7491 3.0641 0.5993 3.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2434 -108.8224 -114.2402 8.4826 1.8740 -2.9936

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