GENERAL INFO

Title: 000209973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -723.789247415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0104 3.9515 -1.7361 8.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0146 -115.9902 -109.7868 2.2892 1.8120 0.6778

JOB |

Energies

Energy Value Units
SCF Done: -723.789251768 Eh
Zero-point correction 0.283816 Eh
Thermal correction to Energy 0.302640 Eh
Thermal correction to Enthalpy 0.303584 Eh
Thermal correction to Gibbs Free Energy 0.234107 Eh
Sum of electronic and zero-point Energies -723.505435 Eh
Sum of electronic and thermal Energies -723.486612 Eh
Sum of electronic and thermal Enthalpies -723.485668 Eh
Sum of electronic and thermal Free Energies -723.555145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8889 -2.3420 -0.2361 8.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8885 -114.7748 -111.1833 -1.6522 0.1724 -1.6911

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