GENERAL INFO

Title: 000244159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrN2O
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: -583.824663947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8217 3.6216 0.0008 3.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1508 -81.4797 -95.7519 -13.0757 -0.0034 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -583.824644945 Eh
Zero-point correction 0.171617 Eh
Thermal correction to Energy 0.184060 Eh
Thermal correction to Enthalpy 0.185004 Eh
Thermal correction to Gibbs Free Energy 0.132309 Eh
Sum of electronic and zero-point Energies -583.653028 Eh
Sum of electronic and thermal Energies -583.640585 Eh
Sum of electronic and thermal Enthalpies -583.639641 Eh
Sum of electronic and thermal Free Energies -583.692336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1134 3.5431 -0.0004 3.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2831 -65.6138 -95.7522 -7.5399 -0.0039 -0.0031

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