GENERAL INFO

Title: 000181789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -845.839882680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6079 1.6937 -0.1281 1.8041

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4796 -105.1536 -129.5998 -10.7977 0.5681 2.0536

JOB |

Energies

Energy Value Units
SCF Done: -845.839875202 Eh
Zero-point correction 0.295798 Eh
Thermal correction to Energy 0.312509 Eh
Thermal correction to Enthalpy 0.313453 Eh
Thermal correction to Gibbs Free Energy 0.252672 Eh
Sum of electronic and zero-point Energies -845.544077 Eh
Sum of electronic and thermal Energies -845.527366 Eh
Sum of electronic and thermal Enthalpies -845.526422 Eh
Sum of electronic and thermal Free Energies -845.587204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5900 -1.6974 0.1596 1.8041

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7890 -104.9479 -129.6422 10.6595 -0.9212 1.5452

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