GENERAL INFO

Title: 000085374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20
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: -849.193617204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2238 -0.0060 0.1469 0.2678

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5390 -113.6158 -137.3286 0.5855 -0.0821 2.0013

JOB |

Energies

Energy Value Units
SCF Done: -849.193616735 Eh
Zero-point correction 0.349336 Eh
Thermal correction to Energy 0.367357 Eh
Thermal correction to Enthalpy 0.368302 Eh
Thermal correction to Gibbs Free Energy 0.304104 Eh
Sum of electronic and zero-point Energies -848.844281 Eh
Sum of electronic and thermal Energies -848.826259 Eh
Sum of electronic and thermal Enthalpies -848.825315 Eh
Sum of electronic and thermal Free Energies -848.889513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2243 -0.0009 0.1467 0.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5368 -113.5650 -137.4188 0.6160 0.0013 -1.5143

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