GENERAL INFO

Title: 000016328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Br 1 N 1
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: -456.969192744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1446 0.0002 -0.0015 5.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0133 -75.5485 -85.7501 0.0019 0.0062 -3.7367

JOB |

Energies

Energy Value Units
SCF Done: -456.969192872 Eh
Zero-point correction 0.216419 Eh
Thermal correction to Energy 0.229281 Eh
Thermal correction to Enthalpy 0.230225 Eh
Thermal correction to Gibbs Free Energy 0.175822 Eh
Sum of electronic and zero-point Energies -456.752774 Eh
Sum of electronic and thermal Energies -456.739912 Eh
Sum of electronic and thermal Enthalpies -456.738968 Eh
Sum of electronic and thermal Free Energies -456.793371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1447 0.0003 0.0004 5.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9789 -75.6049 -85.6937 -0.0006 -0.0014 -3.8125

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