GENERAL INFO

Title: 000293223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190715
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: -566.848693545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0186 -3.1118 0.0824 3.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6706 -75.0404 -88.8180 5.8423 0.1008 -0.0976

JOB |

Energies

Energy Value Units
SCF Done: -566.848689114 Eh
Zero-point correction 0.173664 Eh
Thermal correction to Energy 0.187407 Eh
Thermal correction to Enthalpy 0.188351 Eh
Thermal correction to Gibbs Free Energy 0.132320 Eh
Sum of electronic and zero-point Energies -566.675025 Eh
Sum of electronic and thermal Energies -566.661282 Eh
Sum of electronic and thermal Enthalpies -566.660338 Eh
Sum of electronic and thermal Free Energies -566.716369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0683 -3.1122 0.0016 3.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1042 -75.1616 -88.8192 -8.4046 0.0002 0.0386

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