GENERAL INFO

Title: 000278029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8INO
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: -640.805730081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3199 -3.1871 0.0002 3.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6345 -102.8360 -112.1767 -12.0298 0.0006 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -640.805724803 Eh
Zero-point correction 0.173949 Eh
Thermal correction to Energy 0.186223 Eh
Thermal correction to Enthalpy 0.187167 Eh
Thermal correction to Gibbs Free Energy 0.133580 Eh
Sum of electronic and zero-point Energies -640.631775 Eh
Sum of electronic and thermal Energies -640.619502 Eh
Sum of electronic and thermal Enthalpies -640.618558 Eh
Sum of electronic and thermal Free Energies -640.672145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3079 -3.1882 -0.0002 3.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5371 -102.7457 -112.1767 17.1618 0.0010 0.0003

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