GENERAL INFO

Title: 000041987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Br 1 N 2
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: -741.741102083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5039 0.2816 -1.8101 2.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1496 -115.9979 -122.9756 7.6746 -4.4666 3.2239

JOB |

Energies

Energy Value Units
SCF Done: -741.741092143 Eh
Zero-point correction 0.287708 Eh
Thermal correction to Energy 0.306111 Eh
Thermal correction to Enthalpy 0.307055 Eh
Thermal correction to Gibbs Free Energy 0.238513 Eh
Sum of electronic and zero-point Energies -741.453384 Eh
Sum of electronic and thermal Energies -741.434981 Eh
Sum of electronic and thermal Enthalpies -741.434037 Eh
Sum of electronic and thermal Free Energies -741.502579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3399 -0.4391 1.9055 2.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1035 -117.0409 -121.8082 -8.8248 4.2651 3.3934

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