GENERAL INFO

Title: 000263597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12BrNO2
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: -606.084199118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6605 4.2567 -0.0017 5.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7170 -88.1046 -94.9481 5.0575 -0.0161 -0.0181

JOB |

Energies

Energy Value Units
SCF Done: -606.084173641 Eh
Zero-point correction 0.202391 Eh
Thermal correction to Energy 0.216041 Eh
Thermal correction to Enthalpy 0.216985 Eh
Thermal correction to Gibbs Free Energy 0.159293 Eh
Sum of electronic and zero-point Energies -605.881783 Eh
Sum of electronic and thermal Energies -605.868133 Eh
Sum of electronic and thermal Enthalpies -605.867189 Eh
Sum of electronic and thermal Free Energies -605.924881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5274 -4.3674 0.0043 5.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2640 -88.5955 -94.9477 10.4410 0.0024 0.0099

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