GENERAL INFO

Title: 000238018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10Br2N4
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: -670.112476624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1929 -0.2720 0.1630 2.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8816 -99.0466 -122.9576 -6.1031 0.7045 -4.0456

JOB |

Energies

Energy Value Units
SCF Done: -670.112479532 Eh
Zero-point correction 0.195192 Eh
Thermal correction to Energy 0.211417 Eh
Thermal correction to Enthalpy 0.212361 Eh
Thermal correction to Gibbs Free Energy 0.148719 Eh
Sum of electronic and zero-point Energies -669.917287 Eh
Sum of electronic and thermal Energies -669.901062 Eh
Sum of electronic and thermal Enthalpies -669.900118 Eh
Sum of electronic and thermal Free Energies -669.963761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1043 0.6915 -0.0257 2.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0762 -96.5568 -123.6075 1.6677 0.0074 0.0548

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