GENERAL INFO

Title: 000044333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22
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: -850.371288947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3077 0.4754 -0.0935 0.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8109 -119.2769 -133.7276 -0.4684 -5.2035 1.8420

JOB |

Energies

Energy Value Units
SCF Done: -850.371300631 Eh
Zero-point correction 0.374630 Eh
Thermal correction to Energy 0.391117 Eh
Thermal correction to Enthalpy 0.392061 Eh
Thermal correction to Gibbs Free Energy 0.331097 Eh
Sum of electronic and zero-point Energies -849.996671 Eh
Sum of electronic and thermal Energies -849.980184 Eh
Sum of electronic and thermal Enthalpies -849.979239 Eh
Sum of electronic and thermal Free Energies -850.040204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3087 0.4736 0.0990 0.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7102 -119.2945 -133.8582 0.5209 -5.1356 -1.7528

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