GENERAL INFO

Title: 000191607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 I 1 N 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: -662.532589414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0485 -0.3626 2.2018 2.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7788 -118.3388 -113.3356 -5.6559 3.7759 -9.1496

JOB |

Energies

Energy Value Units
SCF Done: -662.532515367 Eh
Zero-point correction 0.256644 Eh
Thermal correction to Energy 0.273176 Eh
Thermal correction to Enthalpy 0.274120 Eh
Thermal correction to Gibbs Free Energy 0.209860 Eh
Sum of electronic and zero-point Energies -662.275872 Eh
Sum of electronic and thermal Energies -662.259340 Eh
Sum of electronic and thermal Enthalpies -662.258395 Eh
Sum of electronic and thermal Free Energies -662.322656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4929 1.4354 1.9434 2.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9502 -103.1259 -119.6798 -9.4545 3.2894 9.7775

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