GENERAL INFO

Title: 000255811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15IN2O
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: -509.375589244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6088 -2.2241 0.7217 2.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3373 -90.4417 -88.4769 5.6436 5.7941 -0.6435

JOB |

Energies

Energy Value Units
SCF Done: -509.375416874 Eh
Zero-point correction 0.227240 Eh
Thermal correction to Energy 0.240055 Eh
Thermal correction to Enthalpy 0.241000 Eh
Thermal correction to Gibbs Free Energy 0.184048 Eh
Sum of electronic and zero-point Energies -509.148177 Eh
Sum of electronic and thermal Energies -509.135361 Eh
Sum of electronic and thermal Enthalpies -509.134417 Eh
Sum of electronic and thermal Free Energies -509.191368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3637 -1.9833 1.5048 2.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0026 -89.6456 -88.2191 10.3545 0.5790 1.2024

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