GENERAL INFO

Title: 000228907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O2
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: -844.878444881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6047 -0.8627 -1.4089 1.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5446 -113.2800 -110.4173 -0.4420 -3.2901 -0.9678

JOB |

Energies

Energy Value Units
SCF Done: -844.878359256 Eh
Zero-point correction 0.289639 Eh
Thermal correction to Energy 0.305444 Eh
Thermal correction to Enthalpy 0.306388 Eh
Thermal correction to Gibbs Free Energy 0.246419 Eh
Sum of electronic and zero-point Energies -844.588720 Eh
Sum of electronic and thermal Energies -844.572915 Eh
Sum of electronic and thermal Enthalpies -844.571971 Eh
Sum of electronic and thermal Free Energies -844.631940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5829 -0.9001 1.3946 1.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5744 -113.5064 -110.3445 0.3589 -3.1888 1.2684

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