GENERAL INFO

Title: 000029857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21174
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: -955.592623016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1588 2.1665 1.1516 2.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4068 -103.9450 -94.8404 -7.2283 2.6121 1.1920

JOB |

Energies

Energy Value Units
SCF Done: -955.592644736 Eh
Zero-point correction 0.234807 Eh
Thermal correction to Energy 0.250165 Eh
Thermal correction to Enthalpy 0.251109 Eh
Thermal correction to Gibbs Free Energy 0.188180 Eh
Sum of electronic and zero-point Energies -955.357838 Eh
Sum of electronic and thermal Energies -955.342480 Eh
Sum of electronic and thermal Enthalpies -955.341535 Eh
Sum of electronic and thermal Free Energies -955.404465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4102 2.0887 1.2307 2.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0822 -101.4285 -94.5618 -2.4210 3.5739 1.1244

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