GENERAL INFO

Title: 000141916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72997
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: -923.089593838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6476 0.7873 -0.0003 1.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3794 -143.7007 -114.6486 -0.5446 -0.0003 0.0076

JOB |

Energies

Energy Value Units
SCF Done: -923.089566700 Eh
Zero-point correction 0.331283 Eh
Thermal correction to Energy 0.348307 Eh
Thermal correction to Enthalpy 0.349251 Eh
Thermal correction to Gibbs Free Energy 0.287997 Eh
Sum of electronic and zero-point Energies -922.758284 Eh
Sum of electronic and thermal Energies -922.741260 Eh
Sum of electronic and thermal Enthalpies -922.740316 Eh
Sum of electronic and thermal Free Energies -922.801570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6949 0.0000 0.7462 1.0197

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4083 -114.6481 -143.7484 -0.0003 0.8673 0.0002

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