GENERAL INFO

Title: 000038539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Br 1 Cl 1 N 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: -955.585764471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8369 -0.6929 -3.2480 3.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7332 -95.9952 -100.7716 -11.1522 9.6938 0.8897

JOB |

Energies

Energy Value Units
SCF Done: -955.585807952 Eh
Zero-point correction 0.234972 Eh
Thermal correction to Energy 0.250346 Eh
Thermal correction to Enthalpy 0.251290 Eh
Thermal correction to Gibbs Free Energy 0.188514 Eh
Sum of electronic and zero-point Energies -955.350836 Eh
Sum of electronic and thermal Energies -955.335462 Eh
Sum of electronic and thermal Enthalpies -955.334518 Eh
Sum of electronic and thermal Free Energies -955.397294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6281 1.9342 2.8297 3.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3175 -91.8190 -97.8080 4.2446 -10.5233 -1.5195

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