GENERAL INFO

Title: 000025567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -765.011627424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4684 0.0805 1.7243 3.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3394 -117.6452 -134.0040 0.9123 -7.0119 -1.7089

JOB |

Energies

Energy Value Units
SCF Done: -765.011693973 Eh
Zero-point correction 0.330118 Eh
Thermal correction to Energy 0.349060 Eh
Thermal correction to Enthalpy 0.350004 Eh
Thermal correction to Gibbs Free Energy 0.281035 Eh
Sum of electronic and zero-point Energies -764.681576 Eh
Sum of electronic and thermal Energies -764.662634 Eh
Sum of electronic and thermal Enthalpies -764.661690 Eh
Sum of electronic and thermal Free Energies -764.730659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5911 -0.7126 1.3603 3.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4286 -118.2653 -131.9160 -3.4517 4.2687 2.4415

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