GENERAL INFO

Title: 000124549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 I 1 N 2 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: -698.419136834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8453 2.8118 0.0790 7.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1070 -106.0194 -121.1342 5.8314 0.0142 0.2619

JOB |

Energies

Energy Value Units
SCF Done: -698.419099242 Eh
Zero-point correction 0.232008 Eh
Thermal correction to Energy 0.248271 Eh
Thermal correction to Enthalpy 0.249215 Eh
Thermal correction to Gibbs Free Energy 0.184624 Eh
Sum of electronic and zero-point Energies -698.187091 Eh
Sum of electronic and thermal Energies -698.170828 Eh
Sum of electronic and thermal Enthalpies -698.169884 Eh
Sum of electronic and thermal Free Energies -698.234476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9065 2.6593 0.0118 7.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8347 -105.4704 -121.1389 -0.8670 0.0719 -0.0719

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