GENERAL INFO

Title: 000126265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 I 1 O 2
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: -931.762906180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6566 2.6547 1.7916 3.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1977 -151.6582 -141.4208 5.9647 0.1610 6.4081

JOB |

Energies

Energy Value Units
SCF Done: -931.762878885 Eh
Zero-point correction 0.286618 Eh
Thermal correction to Energy 0.307008 Eh
Thermal correction to Enthalpy 0.307952 Eh
Thermal correction to Gibbs Free Energy 0.234858 Eh
Sum of electronic and zero-point Energies -931.476261 Eh
Sum of electronic and thermal Energies -931.455871 Eh
Sum of electronic and thermal Enthalpies -931.454927 Eh
Sum of electronic and thermal Free Energies -931.528021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1486 2.0933 -1.9989 3.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6307 -147.3272 -140.5813 -7.7673 0.3441 -6.6401

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