GENERAL INFO

Title: 000053020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -586.201462565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9104 -0.8150 -3.0029 4.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6024 -85.8625 -97.5295 6.2051 -7.8731 -3.4011

JOB |

Energies

Energy Value Units
SCF Done: -586.201412634 Eh
Zero-point correction 0.213982 Eh
Thermal correction to Energy 0.227991 Eh
Thermal correction to Enthalpy 0.228935 Eh
Thermal correction to Gibbs Free Energy 0.170682 Eh
Sum of electronic and zero-point Energies -585.987431 Eh
Sum of electronic and thermal Energies -585.973422 Eh
Sum of electronic and thermal Enthalpies -585.972477 Eh
Sum of electronic and thermal Free Energies -586.030731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9310 0.2395 -3.0761 4.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1756 -84.3344 -97.8215 5.0226 10.4187 1.6735

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