GENERAL INFO

Title: 000278455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20
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: -849.126400184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0332 0.2028 0.1730 0.2686

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1736 -122.4609 -123.6971 -0.0102 -3.5149 2.4634

JOB |

Energies

Energy Value Units
SCF Done: -849.126351441 Eh
Zero-point correction 0.345315 Eh
Thermal correction to Energy 0.363356 Eh
Thermal correction to Enthalpy 0.364300 Eh
Thermal correction to Gibbs Free Energy 0.298978 Eh
Sum of electronic and zero-point Energies -848.781037 Eh
Sum of electronic and thermal Energies -848.762995 Eh
Sum of electronic and thermal Enthalpies -848.762051 Eh
Sum of electronic and thermal Free Energies -848.827374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0342 -0.2377 -0.1215 0.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1074 -121.3872 -124.8261 0.8082 3.3781 1.9600

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