GENERAL INFO

Title: 000218675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15BrN2
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: -588.361700886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5213 -2.5434 0.4534 4.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1750 -90.4235 -99.9603 -3.7552 0.6680 -1.9044

JOB |

Energies

Energy Value Units
SCF Done: -588.361797323 Eh
Zero-point correction 0.247614 Eh
Thermal correction to Energy 0.260846 Eh
Thermal correction to Enthalpy 0.261791 Eh
Thermal correction to Gibbs Free Energy 0.207245 Eh
Sum of electronic and zero-point Energies -588.114183 Eh
Sum of electronic and thermal Energies -588.100951 Eh
Sum of electronic and thermal Enthalpies -588.100007 Eh
Sum of electronic and thermal Free Energies -588.154553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9228 1.8970 -0.2891 4.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1228 -88.7202 -100.0197 -1.9440 0.2006 -1.8839

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