GENERAL INFO

Title: 000126732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 I 1 N 1 O 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: -800.123544324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3634 1.1386 1.0307 3.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0530 -126.8434 -127.3722 -7.1294 9.4505 1.5075

JOB |

Energies

Energy Value Units
SCF Done: -800.123534369 Eh
Zero-point correction 0.326256 Eh
Thermal correction to Energy 0.346998 Eh
Thermal correction to Enthalpy 0.347942 Eh
Thermal correction to Gibbs Free Energy 0.272518 Eh
Sum of electronic and zero-point Energies -799.797278 Eh
Sum of electronic and thermal Energies -799.776536 Eh
Sum of electronic and thermal Enthalpies -799.775592 Eh
Sum of electronic and thermal Free Energies -799.851016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5282 0.0814 -1.1034 3.6976

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5482 -124.1466 -127.6541 1.7374 -9.9720 -1.0991

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