GENERAL INFO

Title: 000036636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -843.483681423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8513 -0.5712 -0.0031 1.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5277 -98.5255 -129.3649 -4.1059 -0.0142 0.4989

JOB |

Energies

Energy Value Units
SCF Done: -843.483684540 Eh
Zero-point correction 0.254132 Eh
Thermal correction to Energy 0.268436 Eh
Thermal correction to Enthalpy 0.269380 Eh
Thermal correction to Gibbs Free Energy 0.213655 Eh
Sum of electronic and zero-point Energies -843.229553 Eh
Sum of electronic and thermal Energies -843.215248 Eh
Sum of electronic and thermal Enthalpies -843.214304 Eh
Sum of electronic and thermal Free Energies -843.270029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8461 0.5789 0.0036 1.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5441 -98.4776 -129.3726 -4.0276 0.0040 0.0108

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