GENERAL INFO

Title: 000199403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 I 3 N 3 O 2 P 1
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: -1114.84409184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0055 0.2119 -4.4550 4.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9827 -154.5602 -177.9969 2.8983 -7.9427 5.4531

JOB |

Energies

Energy Value Units
SCF Done: -1114.84411419 Eh
Zero-point correction 0.205857 Eh
Thermal correction to Energy 0.228199 Eh
Thermal correction to Enthalpy 0.229144 Eh
Thermal correction to Gibbs Free Energy 0.147679 Eh
Sum of electronic and zero-point Energies -1114.638257 Eh
Sum of electronic and thermal Energies -1114.615915 Eh
Sum of electronic and thermal Enthalpies -1114.614971 Eh
Sum of electronic and thermal Free Energies -1114.696436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1661 -0.3399 -4.4433 4.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6303 -153.8015 -178.1336 1.6025 -15.7666 4.4127

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