GENERAL INFO

Title: 000264467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18
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: -848.005026856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2797 -0.0007 0.3256 1.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4297 -119.5047 -130.1898 -0.0025 -0.1676 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -848.005024422 Eh
Zero-point correction 0.324334 Eh
Thermal correction to Energy 0.341471 Eh
Thermal correction to Enthalpy 0.342415 Eh
Thermal correction to Gibbs Free Energy 0.280031 Eh
Sum of electronic and zero-point Energies -847.680690 Eh
Sum of electronic and thermal Energies -847.663553 Eh
Sum of electronic and thermal Enthalpies -847.662609 Eh
Sum of electronic and thermal Free Energies -847.724994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2820 0.0008 0.3160 1.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7175 -119.5047 -130.1962 -0.0037 0.3939 0.0012

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