GENERAL INFO

Title: 000148679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Br 1 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -724.196672253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0233 -1.9224 0.6891 12.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.1768 -98.2410 -108.1582 -4.5267 0.8082 -2.8679

JOB |

Energies

Energy Value Units
SCF Done: -724.196728909 Eh
Zero-point correction 0.300538 Eh
Thermal correction to Energy 0.318725 Eh
Thermal correction to Enthalpy 0.319669 Eh
Thermal correction to Gibbs Free Energy 0.251163 Eh
Sum of electronic and zero-point Energies -723.896191 Eh
Sum of electronic and thermal Energies -723.878004 Eh
Sum of electronic and thermal Enthalpies -723.877060 Eh
Sum of electronic and thermal Free Energies -723.945566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9142 -3.2552 -0.7962 11.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.9097 -97.8556 -106.6368 2.2849 2.8059 4.7462

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