GENERAL INFO

Title: 000141352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -774.270336391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4965 -1.0291 -0.0481 1.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4283 -114.6216 -116.7702 -0.8093 -5.5396 1.6437

JOB |

Energies

Energy Value Units
SCF Done: -774.270393123 Eh
Zero-point correction 0.361756 Eh
Thermal correction to Energy 0.378014 Eh
Thermal correction to Enthalpy 0.378958 Eh
Thermal correction to Gibbs Free Energy 0.317556 Eh
Sum of electronic and zero-point Energies -773.908637 Eh
Sum of electronic and thermal Energies -773.892379 Eh
Sum of electronic and thermal Enthalpies -773.891435 Eh
Sum of electronic and thermal Free Energies -773.952837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5264 -1.0133 0.0585 1.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2140 -114.6827 -117.0555 0.8293 -5.4895 -1.7958

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