GENERAL INFO

Title: 000186572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -921.001324284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5496 3.6665 -0.9175 3.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0275 -125.6014 -131.3368 5.1171 -3.9831 1.0976

JOB |

Energies

Energy Value Units
SCF Done: -921.001349371 Eh
Zero-point correction 0.303004 Eh
Thermal correction to Energy 0.319393 Eh
Thermal correction to Enthalpy 0.320337 Eh
Thermal correction to Gibbs Free Energy 0.260239 Eh
Sum of electronic and zero-point Energies -920.698345 Eh
Sum of electronic and thermal Energies -920.681957 Eh
Sum of electronic and thermal Enthalpies -920.681012 Eh
Sum of electronic and thermal Free Energies -920.741110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6243 3.6850 0.7878 3.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3026 -124.7730 -131.0796 -5.2986 -4.0726 -0.9343

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