GENERAL INFO

Title: 000056368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 I 3 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: -877.744147831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1970 -1.5463 4.2130 4.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3031 -156.6041 -175.7539 -3.9551 12.5421 -0.1455

JOB |

Energies

Energy Value Units
SCF Done: -877.743915469 Eh
Zero-point correction 0.281139 Eh
Thermal correction to Energy 0.304814 Eh
Thermal correction to Enthalpy 0.305759 Eh
Thermal correction to Gibbs Free Energy 0.219612 Eh
Sum of electronic and zero-point Energies -877.462777 Eh
Sum of electronic and thermal Energies -877.439101 Eh
Sum of electronic and thermal Enthalpies -877.438157 Eh
Sum of electronic and thermal Free Energies -877.524303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1358 -0.6744 4.4667 4.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4429 -156.2223 -174.1720 0.0045 9.5128 -6.7734

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