GENERAL INFO

Title: 000184001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 Br 1 Cl 1 N 2 O 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: -931.376501444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1950 -6.2117 -0.1097 6.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8920 -96.3801 -88.8991 0.2368 -0.6690 -0.3086

JOB |

Energies

Energy Value Units
SCF Done: -931.376519346 Eh
Zero-point correction 0.185090 Eh
Thermal correction to Energy 0.198851 Eh
Thermal correction to Enthalpy 0.199795 Eh
Thermal correction to Gibbs Free Energy 0.145153 Eh
Sum of electronic and zero-point Energies -931.191430 Eh
Sum of electronic and thermal Energies -931.177668 Eh
Sum of electronic and thermal Enthalpies -931.176724 Eh
Sum of electronic and thermal Free Energies -931.231366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9225 6.1459 0.1100 6.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6746 -93.8822 -87.4757 1.4163 2.6175 -0.6971

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