GENERAL INFO

Title: 000038723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Cl 1 I 1 N 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: -919.183648574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3036 -3.1912 -0.2653 3.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3312 -67.2456 -70.5329 -0.4049 -1.4443 -3.1841

JOB |

Energies

Energy Value Units
SCF Done: -919.183733367 Eh
Zero-point correction 0.027414 Eh
Thermal correction to Energy 0.036990 Eh
Thermal correction to Enthalpy 0.037934 Eh
Thermal correction to Gibbs Free Energy -0.010353 Eh
Sum of electronic and zero-point Energies -919.156319 Eh
Sum of electronic and thermal Energies -919.146743 Eh
Sum of electronic and thermal Enthalpies -919.145799 Eh
Sum of electronic and thermal Free Energies -919.194086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7523 -0.5704 1.5649 3.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6582 -78.5316 -72.7509 0.8433 3.0150 -0.1975

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