GENERAL INFO

Title: 000127051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Br 1 N 3
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: -566.345016102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8880 -2.3067 -1.0174 3.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8497 -89.9400 -93.1047 14.7410 3.7476 -0.5111

JOB |

Energies

Energy Value Units
SCF Done: -566.345000906 Eh
Zero-point correction 0.229163 Eh
Thermal correction to Energy 0.242607 Eh
Thermal correction to Enthalpy 0.243551 Eh
Thermal correction to Gibbs Free Energy 0.186650 Eh
Sum of electronic and zero-point Energies -566.115838 Eh
Sum of electronic and thermal Energies -566.102394 Eh
Sum of electronic and thermal Enthalpies -566.101449 Eh
Sum of electronic and thermal Free Energies -566.158351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4219 1.7242 -0.1263 3.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1960 -82.4384 -92.7575 -9.0141 2.5611 -0.3942

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