GENERAL INFO

Title: 000065683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 I 4 N 1 O 4
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: -1096.09808770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8847 1.4197 0.6847 2.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1412 -213.8495 -219.6727 10.1066 7.4756 -3.4082

JOB |

Energies

Energy Value Units
SCF Done: -1096.09806460 Eh
Zero-point correction 0.310988 Eh
Thermal correction to Energy 0.341000 Eh
Thermal correction to Enthalpy 0.341944 Eh
Thermal correction to Gibbs Free Energy 0.240700 Eh
Sum of electronic and zero-point Energies -1095.787077 Eh
Sum of electronic and thermal Energies -1095.757064 Eh
Sum of electronic and thermal Enthalpies -1095.756120 Eh
Sum of electronic and thermal Free Energies -1095.857365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8545 1.3690 -0.8510 2.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7052 -212.7795 -219.7399 -11.7281 10.2293 2.3828

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