GENERAL INFO

Title: 000004783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 I 1 O 2
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: -821.124835489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2265 0.8229 2.4189 2.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6391 -124.3616 -135.6585 2.8621 -1.3500 -1.7281

JOB |

Energies

Energy Value Units
SCF Done: -821.124627171 Eh
Zero-point correction 0.335166 Eh
Thermal correction to Energy 0.355149 Eh
Thermal correction to Enthalpy 0.356093 Eh
Thermal correction to Gibbs Free Energy 0.281991 Eh
Sum of electronic and zero-point Energies -820.789461 Eh
Sum of electronic and thermal Energies -820.769478 Eh
Sum of electronic and thermal Enthalpies -820.768534 Eh
Sum of electronic and thermal Free Energies -820.842636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8950 -1.2010 1.7312 2.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6000 -124.0522 -130.2565 -2.7803 -3.1615 2.3424

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