GENERAL INFO

Title: 000054335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Br 1 N 1 O 3
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: -838.197471130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3523 1.9433 2.1399 2.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3475 -128.2788 -117.2498 3.4167 10.7653 -10.7061

JOB |

Energies

Energy Value Units
SCF Done: -838.197435453 Eh
Zero-point correction 0.316124 Eh
Thermal correction to Energy 0.337253 Eh
Thermal correction to Enthalpy 0.338197 Eh
Thermal correction to Gibbs Free Energy 0.262915 Eh
Sum of electronic and zero-point Energies -837.881312 Eh
Sum of electronic and thermal Energies -837.860182 Eh
Sum of electronic and thermal Enthalpies -837.859238 Eh
Sum of electronic and thermal Free Energies -837.934520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0679 -2.5516 1.4019 2.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1830 -126.2328 -123.2535 -12.2650 0.1646 12.9594

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