GENERAL INFO

Title: 000256527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12IN3O
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: -790.538701964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3432 -5.0992 0.6037 5.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0223 -116.3172 -128.4162 -4.5671 -1.2549 2.8133

JOB |

Energies

Energy Value Units
SCF Done: -790.538789723 Eh
Zero-point correction 0.229981 Eh
Thermal correction to Energy 0.247537 Eh
Thermal correction to Enthalpy 0.248482 Eh
Thermal correction to Gibbs Free Energy 0.180102 Eh
Sum of electronic and zero-point Energies -790.308809 Eh
Sum of electronic and thermal Energies -790.291252 Eh
Sum of electronic and thermal Enthalpies -790.290308 Eh
Sum of electronic and thermal Free Energies -790.358687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0278 5.1027 0.6651 5.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3353 -114.5870 -128.5604 7.1251 2.7619 -2.6313

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