GENERAL INFO

Title: 000129482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 Br 1 N 2 O 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: -626.585099920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6279 -0.2980 0.3219 3.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2844 -108.6362 -97.1904 21.0433 -7.7351 2.3538

JOB |

Energies

Energy Value Units
SCF Done: -626.585088566 Eh
Zero-point correction 0.263615 Eh
Thermal correction to Energy 0.280959 Eh
Thermal correction to Enthalpy 0.281903 Eh
Thermal correction to Gibbs Free Energy 0.213458 Eh
Sum of electronic and zero-point Energies -626.321473 Eh
Sum of electronic and thermal Energies -626.304130 Eh
Sum of electronic and thermal Enthalpies -626.303186 Eh
Sum of electronic and thermal Free Energies -626.371631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6236 0.2492 0.4051 3.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3493 -101.6991 -97.2763 24.0921 -6.5895 1.2443

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