GENERAL INFO

Title: 000044296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28855
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: -849.208251188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4780 0.1488 0.0018 1.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4692 -114.3523 -136.4534 -0.8226 0.2264 -1.9350

JOB |

Energies

Energy Value Units
SCF Done: -849.208237301 Eh
Zero-point correction 0.346742 Eh
Thermal correction to Energy 0.364830 Eh
Thermal correction to Enthalpy 0.365775 Eh
Thermal correction to Gibbs Free Energy 0.301926 Eh
Sum of electronic and zero-point Energies -848.861496 Eh
Sum of electronic and thermal Energies -848.843407 Eh
Sum of electronic and thermal Enthalpies -848.842463 Eh
Sum of electronic and thermal Free Energies -848.906311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4787 -0.1419 -0.0033 1.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8067 -114.2951 -136.5221 -0.7477 -0.3585 1.4646

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