GENERAL INFO

Title: 000003172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2106
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: -955.587891822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6058 -3.0050 -0.7617 4.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4258 -100.2129 -99.9643 -4.5590 -2.4107 2.1597

JOB |

Energies

Energy Value Units
SCF Done: -955.587903556 Eh
Zero-point correction 0.234974 Eh
Thermal correction to Energy 0.250298 Eh
Thermal correction to Enthalpy 0.251242 Eh
Thermal correction to Gibbs Free Energy 0.187679 Eh
Sum of electronic and zero-point Energies -955.352929 Eh
Sum of electronic and thermal Energies -955.337606 Eh
Sum of electronic and thermal Enthalpies -955.336662 Eh
Sum of electronic and thermal Free Energies -955.400224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6920 2.9899 -0.2097 4.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0485 -96.2699 -100.3363 -1.3934 1.2041 -2.5389

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