GENERAL INFO

Title: 000244158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10BrNO2
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: -566.822546383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3848 2.4283 2.1021 3.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2812 -82.4489 -88.1852 17.6202 -5.5873 -0.6755

JOB |

Energies

Energy Value Units
SCF Done: -566.822556722 Eh
Zero-point correction 0.172621 Eh
Thermal correction to Energy 0.185584 Eh
Thermal correction to Enthalpy 0.186528 Eh
Thermal correction to Gibbs Free Energy 0.131241 Eh
Sum of electronic and zero-point Energies -566.649936 Eh
Sum of electronic and thermal Energies -566.636973 Eh
Sum of electronic and thermal Enthalpies -566.636029 Eh
Sum of electronic and thermal Free Energies -566.691316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9299 -2.6266 2.1141 3.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8891 -78.4514 -88.4098 18.6310 3.8879 2.3240

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