GENERAL INFO

Title: 000225528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10BrNO
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: -491.706529515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6938 -1.7859 -0.1204 2.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8268 -81.4142 -83.3058 -0.0847 0.5194 -0.2934

JOB |

Energies

Energy Value Units
SCF Done: -491.706498510 Eh
Zero-point correction 0.170192 Eh
Thermal correction to Energy 0.181436 Eh
Thermal correction to Enthalpy 0.182380 Eh
Thermal correction to Gibbs Free Energy 0.130464 Eh
Sum of electronic and zero-point Energies -491.536306 Eh
Sum of electronic and thermal Energies -491.525063 Eh
Sum of electronic and thermal Enthalpies -491.524119 Eh
Sum of electronic and thermal Free Energies -491.576035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0698 -2.2191 0.0554 2.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4002 -82.4989 -83.3203 4.2139 -0.2734 -0.0893

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