GENERAL INFO

Title: 000181041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -822.383805446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1111 0.8240 1.4013 2.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7152 -135.3496 -137.1689 -5.6849 4.3459 7.1088

JOB |

Energies

Energy Value Units
SCF Done: -822.383758951 Eh
Zero-point correction 0.363595 Eh
Thermal correction to Energy 0.382728 Eh
Thermal correction to Enthalpy 0.383672 Eh
Thermal correction to Gibbs Free Energy 0.312097 Eh
Sum of electronic and zero-point Energies -822.020164 Eh
Sum of electronic and thermal Energies -822.001031 Eh
Sum of electronic and thermal Enthalpies -822.000087 Eh
Sum of electronic and thermal Free Energies -822.071662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1190 -0.7222 -1.4444 2.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8481 -137.6700 -138.0049 -2.2937 -2.2027 -9.3147

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