GENERAL INFO

Title: 000282714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14INO
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: -720.475695889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9535 -2.6557 -1.1392 4.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9019 -121.8570 -122.7315 7.5872 -15.6906 -3.8071

JOB |

Energies

Energy Value Units
SCF Done: -720.475699879 Eh
Zero-point correction 0.249143 Eh
Thermal correction to Energy 0.265322 Eh
Thermal correction to Enthalpy 0.266266 Eh
Thermal correction to Gibbs Free Energy 0.200881 Eh
Sum of electronic and zero-point Energies -720.226557 Eh
Sum of electronic and thermal Energies -720.210378 Eh
Sum of electronic and thermal Enthalpies -720.209434 Eh
Sum of electronic and thermal Free Energies -720.274819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7573 0.9589 2.9248 4.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1855 -110.3083 -123.1734 -14.9895 15.4002 -4.5639

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