GENERAL INFO

Title: 000143535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 I 1
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: -819.488254030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0532 1.8441 -4.1380 4.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7165 -126.6796 -157.0366 -0.3256 -0.0317 -2.6362

JOB |

Energies

Energy Value Units
SCF Done: -819.488223867 Eh
Zero-point correction 0.284786 Eh
Thermal correction to Energy 0.302903 Eh
Thermal correction to Enthalpy 0.303847 Eh
Thermal correction to Gibbs Free Energy 0.234987 Eh
Sum of electronic and zero-point Energies -819.203438 Eh
Sum of electronic and thermal Energies -819.185321 Eh
Sum of electronic and thermal Enthalpies -819.184376 Eh
Sum of electronic and thermal Free Energies -819.253237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0095 2.9409 -3.4464 4.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7102 -125.4403 -151.7651 0.0680 0.0428 2.8900

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