GENERAL INFO

Title: 000056744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -844.653840759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6952 0.0180 1.5147 2.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3565 -105.7145 -130.6520 1.5377 -5.1232 -3.0078

JOB |

Energies

Energy Value Units
SCF Done: -844.653842075 Eh
Zero-point correction 0.275543 Eh
Thermal correction to Energy 0.290554 Eh
Thermal correction to Enthalpy 0.291498 Eh
Thermal correction to Gibbs Free Energy 0.234211 Eh
Sum of electronic and zero-point Energies -844.378299 Eh
Sum of electronic and thermal Energies -844.363289 Eh
Sum of electronic and thermal Enthalpies -844.362344 Eh
Sum of electronic and thermal Free Energies -844.419631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6913 -0.0219 -1.5190 2.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7563 -105.7061 -130.6305 -1.4338 5.0715 -2.8431

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