GENERAL INFO

Title: 000182990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 I 1 O 3
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: -778.527066459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2071 0.2579 0.0592 6.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8967 -114.8731 -124.2170 1.4018 1.0904 -3.1911

JOB |

Energies

Energy Value Units
SCF Done: -778.527026304 Eh
Zero-point correction 0.258821 Eh
Thermal correction to Energy 0.274831 Eh
Thermal correction to Enthalpy 0.275775 Eh
Thermal correction to Gibbs Free Energy 0.212940 Eh
Sum of electronic and zero-point Energies -778.268205 Eh
Sum of electronic and thermal Energies -778.252195 Eh
Sum of electronic and thermal Enthalpies -778.251251 Eh
Sum of electronic and thermal Free Energies -778.314086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2110 0.1048 0.1207 6.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3361 -113.9345 -125.1924 1.2746 1.7743 0.3940

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