GENERAL INFO

Title: 000213778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14BrClN2
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: -1085.77253887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7719 -3.3121 -0.3589 5.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4646 -112.3787 -113.6779 2.0374 3.7152 -0.8703

JOB |

Energies

Energy Value Units
SCF Done: -1085.77246106 Eh
Zero-point correction 0.239581 Eh
Thermal correction to Energy 0.256773 Eh
Thermal correction to Enthalpy 0.257718 Eh
Thermal correction to Gibbs Free Energy 0.190650 Eh
Sum of electronic and zero-point Energies -1085.532880 Eh
Sum of electronic and thermal Energies -1085.515688 Eh
Sum of electronic and thermal Enthalpies -1085.514743 Eh
Sum of electronic and thermal Free Energies -1085.581811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1237 -2.2906 1.5411 5.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6974 -110.2983 -115.3778 -2.9500 4.3251 -0.0635

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