GENERAL INFO

Title: 000229476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O
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: -768.525179999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9241 -2.7905 -1.2974 3.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4933 -105.0412 -112.1289 9.2745 -2.0287 -3.9782

JOB |

Energies

Energy Value Units
SCF Done: -768.525158277 Eh
Zero-point correction 0.261076 Eh
Thermal correction to Energy 0.276359 Eh
Thermal correction to Enthalpy 0.277303 Eh
Thermal correction to Gibbs Free Energy 0.217875 Eh
Sum of electronic and zero-point Energies -768.264082 Eh
Sum of electronic and thermal Energies -768.248800 Eh
Sum of electronic and thermal Enthalpies -768.247856 Eh
Sum of electronic and thermal Free Energies -768.307283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7521 -2.8125 1.3589 3.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8964 -105.8223 -112.7599 -8.3124 -1.3819 3.5133

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