GENERAL INFO

Title: 000247755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10INO4
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: -753.256973999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5006 -2.5109 0.6770 4.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2940 -103.2050 -109.4425 3.3720 -8.0373 -0.9198

JOB |

Energies

Energy Value Units
SCF Done: -753.256917066 Eh
Zero-point correction 0.187355 Eh
Thermal correction to Energy 0.203100 Eh
Thermal correction to Enthalpy 0.204045 Eh
Thermal correction to Gibbs Free Energy 0.140236 Eh
Sum of electronic and zero-point Energies -753.069562 Eh
Sum of electronic and thermal Energies -753.053817 Eh
Sum of electronic and thermal Enthalpies -753.052872 Eh
Sum of electronic and thermal Free Energies -753.116681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4092 -0.1632 -2.7143 4.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4219 -106.7570 -103.8620 0.0461 8.3840 -2.0390

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