GENERAL INFO

Title: 000122259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 I 1 N 1 O 1
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: -833.497015715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8625 -1.4364 0.0932 2.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7256 -125.5272 -142.4798 5.7585 1.0151 0.9661

JOB |

Energies

Energy Value Units
SCF Done: -833.497141929 Eh
Zero-point correction 0.248184 Eh
Thermal correction to Energy 0.264535 Eh
Thermal correction to Enthalpy 0.265479 Eh
Thermal correction to Gibbs Free Energy 0.201481 Eh
Sum of electronic and zero-point Energies -833.248958 Eh
Sum of electronic and thermal Energies -833.232607 Eh
Sum of electronic and thermal Enthalpies -833.231662 Eh
Sum of electronic and thermal Free Energies -833.295661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3686 -1.9150 -0.0003 2.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4128 -130.1354 -142.5669 -2.8745 0.1106 -0.1376

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