GENERAL INFO

Title: 000148225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 I 1 N 3
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: -797.498289495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0129 0.4207 2.7339 7.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7000 -135.4702 -132.8030 -1.7356 -0.8271 1.5776

JOB |

Energies

Energy Value Units
SCF Done: -797.498164888 Eh
Zero-point correction 0.349832 Eh
Thermal correction to Energy 0.370897 Eh
Thermal correction to Enthalpy 0.371841 Eh
Thermal correction to Gibbs Free Energy 0.294969 Eh
Sum of electronic and zero-point Energies -797.148333 Eh
Sum of electronic and thermal Energies -797.127268 Eh
Sum of electronic and thermal Enthalpies -797.126324 Eh
Sum of electronic and thermal Free Energies -797.203196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4531 -3.0700 -2.4022 7.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7912 -137.3896 -134.4430 2.3824 -3.0761 1.0708

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