GENERAL INFO

Title: 000184290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 2
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: -843.652566644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3879 1.5064 1.7828 2.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2467 -103.4352 -120.5633 -2.6301 -8.6919 0.1977

JOB |

Energies

Energy Value Units
SCF Done: -843.652591997 Eh
Zero-point correction 0.267187 Eh
Thermal correction to Energy 0.282423 Eh
Thermal correction to Enthalpy 0.283367 Eh
Thermal correction to Gibbs Free Energy 0.225114 Eh
Sum of electronic and zero-point Energies -843.385405 Eh
Sum of electronic and thermal Energies -843.370169 Eh
Sum of electronic and thermal Enthalpies -843.369225 Eh
Sum of electronic and thermal Free Energies -843.427478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4059 -1.5096 -1.7761 2.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9637 -103.1109 -120.9159 2.4992 8.0475 0.3691

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