GENERAL INFO

Title: 000225715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12BrN2OP
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: -926.645826546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6280 1.8147 -1.3612 2.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5420 -103.2354 -110.5852 0.6419 4.7538 3.7153

JOB |

Energies

Energy Value Units
SCF Done: -926.645878401 Eh
Zero-point correction 0.201069 Eh
Thermal correction to Energy 0.216828 Eh
Thermal correction to Enthalpy 0.217772 Eh
Thermal correction to Gibbs Free Energy 0.154187 Eh
Sum of electronic and zero-point Energies -926.444809 Eh
Sum of electronic and thermal Energies -926.429050 Eh
Sum of electronic and thermal Enthalpies -926.428106 Eh
Sum of electronic and thermal Free Energies -926.491692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9873 0.8764 1.9488 2.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5662 -106.3158 -104.3702 -10.8596 -2.5571 -4.6133

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