GENERAL INFO

Title: 000030789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 I 3 N 1 O 3
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: -934.052937308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4327 2.3262 -4.0366 4.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7670 -168.9010 -183.3615 -4.4883 14.7351 4.1791

JOB |

Energies

Energy Value Units
SCF Done: -934.052725337 Eh
Zero-point correction 0.309255 Eh
Thermal correction to Energy 0.334250 Eh
Thermal correction to Enthalpy 0.335194 Eh
Thermal correction to Gibbs Free Energy 0.248588 Eh
Sum of electronic and zero-point Energies -933.743471 Eh
Sum of electronic and thermal Energies -933.718476 Eh
Sum of electronic and thermal Enthalpies -933.717531 Eh
Sum of electronic and thermal Free Energies -933.804138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7769 2.2998 3.9142 4.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3675 -166.4365 -184.5385 4.8209 14.4240 -1.9549

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