GENERAL INFO

Title: 000260044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21IN4O
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: -1231.20296424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6271 -3.4286 0.2036 10.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6329 -191.9039 -185.8895 12.5905 -7.1679 7.8671

JOB |

Energies

Energy Value Units
SCF Done: -1231.20314296 Eh
Zero-point correction 0.392628 Eh
Thermal correction to Energy 0.420130 Eh
Thermal correction to Enthalpy 0.421074 Eh
Thermal correction to Gibbs Free Energy 0.330195 Eh
Sum of electronic and zero-point Energies -1230.810514 Eh
Sum of electronic and thermal Energies -1230.783013 Eh
Sum of electronic and thermal Enthalpies -1230.782069 Eh
Sum of electronic and thermal Free Energies -1230.872948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9099 2.2729 -1.0452 10.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2211 -189.9875 -182.0736 15.7208 6.1595 -4.1121

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