GENERAL INFO

Title: 000241260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16O
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: -921.957595975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0421 -0.0601 1.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8529 -119.4240 -141.2204 0.0000 0.0000 1.8589

JOB |

Energies

Energy Value Units
SCF Done: -921.957603874 Eh
Zero-point correction 0.309168 Eh
Thermal correction to Energy 0.326078 Eh
Thermal correction to Enthalpy 0.327022 Eh
Thermal correction to Gibbs Free Energy 0.265334 Eh
Sum of electronic and zero-point Energies -921.648436 Eh
Sum of electronic and thermal Energies -921.631526 Eh
Sum of electronic and thermal Enthalpies -921.630582 Eh
Sum of electronic and thermal Free Energies -921.692270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0434 0.0332 1.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8531 -119.3849 -141.3030 0.0000 0.0000 -1.2741

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