GENERAL INFO

Title: 000171615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Br 1 N 2 O 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: -818.381228283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3811 -4.6459 -0.8820 6.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7577 -123.5580 -123.5779 -7.8329 -4.6452 0.5202

JOB |

Energies

Energy Value Units
SCF Done: -818.381202338 Eh
Zero-point correction 0.329534 Eh
Thermal correction to Energy 0.350995 Eh
Thermal correction to Enthalpy 0.351939 Eh
Thermal correction to Gibbs Free Energy 0.277006 Eh
Sum of electronic and zero-point Energies -818.051668 Eh
Sum of electronic and thermal Energies -818.030208 Eh
Sum of electronic and thermal Enthalpies -818.029263 Eh
Sum of electronic and thermal Free Energies -818.104197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8758 -5.1503 0.0387 6.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8995 -120.0691 -124.1915 -6.5129 -0.8046 0.1965

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