GENERAL INFO

Title: 000280667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176456
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: -849.197675990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4905 0.0581 -0.1581 0.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8892 -122.6633 -127.6935 -0.3121 4.6668 0.1121

JOB |

Energies

Energy Value Units
SCF Done: -849.197703326 Eh
Zero-point correction 0.346022 Eh
Thermal correction to Energy 0.364186 Eh
Thermal correction to Enthalpy 0.365130 Eh
Thermal correction to Gibbs Free Energy 0.299942 Eh
Sum of electronic and zero-point Energies -848.851682 Eh
Sum of electronic and thermal Energies -848.833517 Eh
Sum of electronic and thermal Enthalpies -848.832573 Eh
Sum of electronic and thermal Free Energies -848.897762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4868 0.0572 0.1702 0.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1908 -122.6632 -127.4506 0.2839 4.9265 -0.0769

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