GENERAL INFO

Title: 000160565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 I 2 O 4
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: -901.421745433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1396 1.4368 0.0428 1.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0633 -157.4942 -148.4974 12.8332 0.3756 -0.1296

JOB |

Energies

Energy Value Units
SCF Done: -901.421738217 Eh
Zero-point correction 0.232545 Eh
Thermal correction to Energy 0.252674 Eh
Thermal correction to Enthalpy 0.253618 Eh
Thermal correction to Gibbs Free Energy 0.177564 Eh
Sum of electronic and zero-point Energies -901.189194 Eh
Sum of electronic and thermal Energies -901.169065 Eh
Sum of electronic and thermal Enthalpies -901.168120 Eh
Sum of electronic and thermal Free Energies -901.244174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1055 0.0375 1.4400 1.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5305 -148.4980 -156.8536 -0.3113 -12.4330 -0.1034

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