GENERAL INFO

Title: 000025578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Br 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: -725.757828090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6424 -1.1349 1.4398 3.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6811 -115.7931 -126.0849 8.7394 -5.0592 0.1779

JOB |

Energies

Energy Value Units
SCF Done: -725.757818248 Eh
Zero-point correction 0.302606 Eh
Thermal correction to Energy 0.320166 Eh
Thermal correction to Enthalpy 0.321110 Eh
Thermal correction to Gibbs Free Energy 0.254559 Eh
Sum of electronic and zero-point Energies -725.455213 Eh
Sum of electronic and thermal Energies -725.437653 Eh
Sum of electronic and thermal Enthalpies -725.436709 Eh
Sum of electronic and thermal Free Energies -725.503259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0157 -0.1123 1.1094 3.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2808 -111.5579 -125.2742 -0.6725 2.2495 0.9680

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