GENERAL INFO

Title: 000201689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -884.275043653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0202 2.5398 0.1473 2.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4120 -86.6491 -128.5638 0.2067 0.0563 -1.1674

JOB |

Energies

Energy Value Units
SCF Done: -884.275043878 Eh
Zero-point correction 0.316863 Eh
Thermal correction to Energy 0.333124 Eh
Thermal correction to Enthalpy 0.334069 Eh
Thermal correction to Gibbs Free Energy 0.273337 Eh
Sum of electronic and zero-point Energies -883.958181 Eh
Sum of electronic and thermal Energies -883.941919 Eh
Sum of electronic and thermal Enthalpies -883.940975 Eh
Sum of electronic and thermal Free Energies -884.001706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.3136 -0.1992 2.3221

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4107 -86.8744 -128.5648 0.0004 0.0009 -1.0716

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