GENERAL INFO

Title: 000190494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 I 1 N 4 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: -848.272901755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6181 -3.3882 -0.4971 4.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6537 -134.4791 -127.8956 8.6394 -8.0428 -1.6104

JOB |

Energies

Energy Value Units
SCF Done: -848.272897119 Eh
Zero-point correction 0.292309 Eh
Thermal correction to Energy 0.312506 Eh
Thermal correction to Enthalpy 0.313450 Eh
Thermal correction to Gibbs Free Energy 0.240844 Eh
Sum of electronic and zero-point Energies -847.980588 Eh
Sum of electronic and thermal Energies -847.960391 Eh
Sum of electronic and thermal Enthalpies -847.959447 Eh
Sum of electronic and thermal Free Energies -848.032053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8612 -3.8018 1.4743 4.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8333 -122.5654 -129.1682 -13.4882 -4.6709 0.4679

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