GENERAL INFO

Title: 000285529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179212
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: -641.970090674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5904 -2.1345 0.0220 2.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5616 -104.7986 -113.4303 5.2743 1.6347 -2.2266

JOB |

Energies

Energy Value Units
SCF Done: -641.970148864 Eh
Zero-point correction 0.194474 Eh
Thermal correction to Energy 0.208166 Eh
Thermal correction to Enthalpy 0.209110 Eh
Thermal correction to Gibbs Free Energy 0.150928 Eh
Sum of electronic and zero-point Energies -641.775675 Eh
Sum of electronic and thermal Energies -641.761983 Eh
Sum of electronic and thermal Enthalpies -641.761039 Eh
Sum of electronic and thermal Free Energies -641.819221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0664 -2.2112 0.1089 2.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1542 -104.5254 -113.2186 11.2719 1.9442 -2.1788

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