GENERAL INFO

Title: 000190240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -811.130447356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6374 -0.2075 -0.0593 0.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9053 -113.8241 -127.9948 0.9133 -4.5010 2.6434

JOB |

Energies

Energy Value Units
SCF Done: -811.130486136 Eh
Zero-point correction 0.340534 Eh
Thermal correction to Energy 0.358905 Eh
Thermal correction to Enthalpy 0.359849 Eh
Thermal correction to Gibbs Free Energy 0.292649 Eh
Sum of electronic and zero-point Energies -810.789952 Eh
Sum of electronic and thermal Energies -810.771581 Eh
Sum of electronic and thermal Enthalpies -810.770637 Eh
Sum of electronic and thermal Free Energies -810.837837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6429 -0.2006 -0.0044 0.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9244 -113.3667 -128.6434 0.2292 -4.1714 -0.3887

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