GENERAL INFO

Title: 000183232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 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: -923.141807783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2923 -0.9892 -0.4803 1.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3589 -116.6231 -140.0421 -14.3354 -2.1879 1.3740

JOB |

Energies

Energy Value Units
SCF Done: -923.141799309 Eh
Zero-point correction 0.330661 Eh
Thermal correction to Energy 0.348792 Eh
Thermal correction to Enthalpy 0.349736 Eh
Thermal correction to Gibbs Free Energy 0.285321 Eh
Sum of electronic and zero-point Energies -922.811138 Eh
Sum of electronic and thermal Energies -922.793007 Eh
Sum of electronic and thermal Enthalpies -922.792063 Eh
Sum of electronic and thermal Free Energies -922.856478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3119 -0.9871 0.4723 1.1379

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7878 -117.3472 -140.0319 14.1149 -2.2183 -1.1691

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