GENERAL INFO

Title: 000190105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -921.911860351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4473 1.1619 0.0816 1.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0054 -117.9369 -134.4315 -2.3385 1.2409 6.2504

JOB |

Energies

Energy Value Units
SCF Done: -921.911862802 Eh
Zero-point correction 0.306731 Eh
Thermal correction to Energy 0.324676 Eh
Thermal correction to Enthalpy 0.325620 Eh
Thermal correction to Gibbs Free Energy 0.258621 Eh
Sum of electronic and zero-point Energies -921.605132 Eh
Sum of electronic and thermal Energies -921.587187 Eh
Sum of electronic and thermal Enthalpies -921.586243 Eh
Sum of electronic and thermal Free Energies -921.653242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4078 1.1706 0.1389 1.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1407 -116.0730 -136.2042 1.9681 1.5887 -2.6733

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