GENERAL INFO

Title: 000064958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 I 1 N 5 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1165.57436872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5679 -4.5844 -0.0585 6.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2586 -131.1677 -160.5299 -29.0097 5.0431 6.6782

JOB |

Energies

Energy Value Units
SCF Done: -1165.57437587 Eh
Zero-point correction 0.284967 Eh
Thermal correction to Energy 0.307333 Eh
Thermal correction to Enthalpy 0.308278 Eh
Thermal correction to Gibbs Free Energy 0.228379 Eh
Sum of electronic and zero-point Energies -1165.289409 Eh
Sum of electronic and thermal Energies -1165.267043 Eh
Sum of electronic and thermal Enthalpies -1165.266098 Eh
Sum of electronic and thermal Free Energies -1165.345996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7623 -4.5156 -0.0968 8.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8142 -158.8556 -161.2436 -5.1195 -1.8508 -8.3390

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