GENERAL INFO

Title: 000050015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 I 1 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: -910.257300727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0068 2.9158 -1.2992 3.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3952 -132.7247 -130.4403 4.9530 -8.8873 6.3422

JOB |

Energies

Energy Value Units
SCF Done: -910.257220783 Eh
Zero-point correction 0.300281 Eh
Thermal correction to Energy 0.321755 Eh
Thermal correction to Enthalpy 0.322699 Eh
Thermal correction to Gibbs Free Energy 0.241043 Eh
Sum of electronic and zero-point Energies -909.956940 Eh
Sum of electronic and thermal Energies -909.935466 Eh
Sum of electronic and thermal Enthalpies -909.934522 Eh
Sum of electronic and thermal Free Energies -910.016178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0539 1.5453 -2.7585 3.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7491 -125.2480 -136.7025 3.9707 -14.3594 3.4137

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