GENERAL INFO

Title: 000279022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11Br2N5
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: -763.384957084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5955 0.3213 -0.0327 2.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2188 -129.1550 -131.5673 -7.3091 -0.2562 1.0222

JOB |

Energies

Energy Value Units
SCF Done: -763.384979007 Eh
Zero-point correction 0.213133 Eh
Thermal correction to Energy 0.231949 Eh
Thermal correction to Enthalpy 0.232894 Eh
Thermal correction to Gibbs Free Energy 0.162314 Eh
Sum of electronic and zero-point Energies -763.171846 Eh
Sum of electronic and thermal Energies -763.153030 Eh
Sum of electronic and thermal Enthalpies -763.152085 Eh
Sum of electronic and thermal Free Energies -763.222665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6005 -0.2777 0.0403 2.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9271 -124.4363 -131.4968 -13.4763 0.4780 0.8577

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