GENERAL INFO

Title: 000132629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74645
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: -1165.57555962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5233 0.6613 0.8673 1.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7022 -185.3007 -183.4563 12.7329 7.5736 4.3714

JOB |

Energies

Energy Value Units
SCF Done: -1165.57547070 Eh
Zero-point correction 0.490928 Eh
Thermal correction to Energy 0.516400 Eh
Thermal correction to Enthalpy 0.517344 Eh
Thermal correction to Gibbs Free Energy 0.432073 Eh
Sum of electronic and zero-point Energies -1165.084543 Eh
Sum of electronic and thermal Energies -1165.059071 Eh
Sum of electronic and thermal Enthalpies -1165.058127 Eh
Sum of electronic and thermal Free Energies -1165.143398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3851 0.0975 -1.2555 1.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7890 -178.4018 -185.6717 -8.1945 -10.5023 5.3562

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