GENERAL INFO

Title: 000003851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 29 I 1 N 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1165.58315831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4627 -0.3952 -0.0917 0.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0639 -183.8219 -183.0410 -8.8288 4.5179 -2.9832

JOB |

Energies

Energy Value Units
SCF Done: -1165.58308514 Eh
Zero-point correction 0.490615 Eh
Thermal correction to Energy 0.517145 Eh
Thermal correction to Enthalpy 0.518089 Eh
Thermal correction to Gibbs Free Energy 0.429127 Eh
Sum of electronic and zero-point Energies -1165.092470 Eh
Sum of electronic and thermal Energies -1165.065940 Eh
Sum of electronic and thermal Enthalpies -1165.064996 Eh
Sum of electronic and thermal Free Energies -1165.153958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3941 -0.4559 -0.1216 0.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9702 -180.7118 -183.5201 -5.7207 1.8240 -3.7414

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