GENERAL INFO

Title: 000036608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Br 1 Cl 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: -921.136078737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2050 -2.7142 0.2088 2.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6858 -64.8179 -64.9814 0.2140 -1.6648 1.7825

JOB |

Energies

Energy Value Units
SCF Done: -921.136092410 Eh
Zero-point correction 0.027750 Eh
Thermal correction to Energy 0.037179 Eh
Thermal correction to Enthalpy 0.038123 Eh
Thermal correction to Gibbs Free Energy -0.009239 Eh
Sum of electronic and zero-point Energies -921.108343 Eh
Sum of electronic and thermal Energies -921.098913 Eh
Sum of electronic and thermal Enthalpies -921.097969 Eh
Sum of electronic and thermal Free Energies -921.145331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1306 -0.6684 1.5707 2.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2297 -72.7315 -66.8555 1.3921 2.3784 -0.0568

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