GENERAL INFO

Title: 000015253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 I 3 N 2 O 5
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: -1061.11653009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5580 -3.7551 -1.2856 4.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8574 -167.8715 -192.7232 1.8351 -2.8274 -9.4334

JOB |

Energies

Energy Value Units
SCF Done: -1061.11643959 Eh
Zero-point correction 0.273538 Eh
Thermal correction to Energy 0.301694 Eh
Thermal correction to Enthalpy 0.302638 Eh
Thermal correction to Gibbs Free Energy 0.206188 Eh
Sum of electronic and zero-point Energies -1060.842901 Eh
Sum of electronic and thermal Energies -1060.814745 Eh
Sum of electronic and thermal Enthalpies -1060.813801 Eh
Sum of electronic and thermal Free Energies -1060.910252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2708 4.3496 1.3256 4.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0425 -170.1068 -191.9532 4.8446 -0.5642 -8.9695

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