GENERAL INFO

Title: 000019138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -763.099230593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3886 -2.5901 -0.4169 2.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3623 -118.9000 -120.5339 5.4987 10.6993 -0.2193

JOB |

Energies

Energy Value Units
SCF Done: -763.099153199 Eh
Zero-point correction 0.313263 Eh
Thermal correction to Energy 0.333391 Eh
Thermal correction to Enthalpy 0.334335 Eh
Thermal correction to Gibbs Free Energy 0.262644 Eh
Sum of electronic and zero-point Energies -762.785890 Eh
Sum of electronic and thermal Energies -762.765762 Eh
Sum of electronic and thermal Enthalpies -762.764818 Eh
Sum of electronic and thermal Free Energies -762.836509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2007 -1.7270 2.0943 2.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5532 -119.9131 -119.2373 14.1868 -1.5519 -0.1495

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