GENERAL INFO

Title: 000059617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 I 3 N 1 O 5
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: -1198.45987750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5914 -3.7339 -2.1550 5.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8686 -207.1789 -202.3728 15.7637 -8.1427 13.1484

JOB |

Energies

Energy Value Units
SCF Done: -1198.45975386 Eh
Zero-point correction 0.330085 Eh
Thermal correction to Energy 0.359801 Eh
Thermal correction to Enthalpy 0.360745 Eh
Thermal correction to Gibbs Free Energy 0.259981 Eh
Sum of electronic and zero-point Energies -1198.129669 Eh
Sum of electronic and thermal Energies -1198.099953 Eh
Sum of electronic and thermal Enthalpies -1198.099009 Eh
Sum of electronic and thermal Free Energies -1198.199773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4095 3.9622 2.0429 5.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4594 -212.1466 -202.6485 -10.4785 9.8880 13.5406

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