GENERAL INFO

Title: 000247415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22
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: -774.270288393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0725 0.8265 0.2410 0.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6475 -114.4572 -117.5714 -2.0496 -2.4687 0.0964

JOB |

Energies

Energy Value Units
SCF Done: -774.270316351 Eh
Zero-point correction 0.360140 Eh
Thermal correction to Energy 0.376991 Eh
Thermal correction to Enthalpy 0.377936 Eh
Thermal correction to Gibbs Free Energy 0.316990 Eh
Sum of electronic and zero-point Energies -773.910176 Eh
Sum of electronic and thermal Energies -773.893325 Eh
Sum of electronic and thermal Enthalpies -773.892381 Eh
Sum of electronic and thermal Free Energies -773.953326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0785 0.8179 0.2674 0.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7125 -114.4835 -117.5221 -1.9615 -2.5542 0.2096

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