GENERAL INFO

Title: 000196898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -954.757550702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5658 0.2928 -1.1284 2.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6125 -160.9606 -163.6510 -3.1998 9.1659 0.4911

JOB |

Energies

Energy Value Units
SCF Done: -954.757577145 Eh
Zero-point correction 0.399175 Eh
Thermal correction to Energy 0.420658 Eh
Thermal correction to Enthalpy 0.421602 Eh
Thermal correction to Gibbs Free Energy 0.345509 Eh
Sum of electronic and zero-point Energies -954.358403 Eh
Sum of electronic and thermal Energies -954.336920 Eh
Sum of electronic and thermal Enthalpies -954.335975 Eh
Sum of electronic and thermal Free Energies -954.412068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1582 -1.8070 0.1329 2.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7623 -159.7267 -161.0556 10.9778 -0.2479 0.9488

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