GENERAL INFO

Title: 000130377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Cl 1 I 1 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1522.52505806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6895 3.2466 -3.9609 5.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5234 -167.4465 -178.2563 -23.5346 4.8240 -0.0953

JOB |

Energies

Energy Value Units
SCF Done: -1522.52503514 Eh
Zero-point correction 0.387403 Eh
Thermal correction to Energy 0.415136 Eh
Thermal correction to Enthalpy 0.416080 Eh
Thermal correction to Gibbs Free Energy 0.323983 Eh
Sum of electronic and zero-point Energies -1522.137632 Eh
Sum of electronic and thermal Energies -1522.109899 Eh
Sum of electronic and thermal Enthalpies -1522.108955 Eh
Sum of electronic and thermal Free Energies -1522.201052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5820 2.7489 3.8546 5.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4214 -148.3835 -178.4106 20.3227 0.4908 2.3454

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