GENERAL INFO

Title: 000282873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10INO
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: -641.968501725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5765 3.1496 -0.3969 3.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8899 -101.3360 -113.3832 -3.1713 -0.6992 1.7271

JOB |

Energies

Energy Value Units
SCF Done: -641.968585283 Eh
Zero-point correction 0.194401 Eh
Thermal correction to Energy 0.208150 Eh
Thermal correction to Enthalpy 0.209094 Eh
Thermal correction to Gibbs Free Energy 0.150579 Eh
Sum of electronic and zero-point Energies -641.774184 Eh
Sum of electronic and thermal Energies -641.760435 Eh
Sum of electronic and thermal Enthalpies -641.759491 Eh
Sum of electronic and thermal Free Energies -641.818006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3448 -3.1783 -0.4328 3.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0522 -101.5198 -113.4424 -9.0444 -0.3621 -1.7173

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