GENERAL INFO

Title: 000281549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175804
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: -640.805439920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1859 -1.3450 -0.0015 1.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0229 -98.4163 -112.2050 -17.9645 -0.0052 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -640.805485281 Eh
Zero-point correction 0.173989 Eh
Thermal correction to Energy 0.186254 Eh
Thermal correction to Enthalpy 0.187199 Eh
Thermal correction to Gibbs Free Energy 0.133621 Eh
Sum of electronic and zero-point Energies -640.631496 Eh
Sum of electronic and thermal Energies -640.619231 Eh
Sum of electronic and thermal Enthalpies -640.618287 Eh
Sum of electronic and thermal Free Energies -640.671864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5052 -0.9745 -0.0015 1.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2464 -90.0004 -112.2039 -14.7935 -0.0090 -0.0050

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