GENERAL INFO

Title: 000264410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163035
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: -848.005314582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6219 -0.0565 -0.3589 0.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0229 -119.3076 -130.0309 -0.3198 0.0236 -0.0330

JOB |

Energies

Energy Value Units
SCF Done: -848.005314483 Eh
Zero-point correction 0.324272 Eh
Thermal correction to Energy 0.342461 Eh
Thermal correction to Enthalpy 0.343405 Eh
Thermal correction to Gibbs Free Energy 0.276985 Eh
Sum of electronic and zero-point Energies -847.681042 Eh
Sum of electronic and thermal Energies -847.662854 Eh
Sum of electronic and thermal Enthalpies -847.661910 Eh
Sum of electronic and thermal Free Energies -847.728330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6221 0.0556 0.3587 0.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1248 -119.3080 -130.0489 0.3082 -0.0756 -0.0215

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