GENERAL INFO

Title: 000032855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -457.332794928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0132 0.0001 -0.7905 10.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5544 -66.7182 -77.1922 -0.0005 1.4289 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -457.332768480 Eh
Zero-point correction 0.230090 Eh
Thermal correction to Energy 0.242793 Eh
Thermal correction to Enthalpy 0.243738 Eh
Thermal correction to Gibbs Free Energy 0.190160 Eh
Sum of electronic and zero-point Energies -457.102678 Eh
Sum of electronic and thermal Energies -457.089975 Eh
Sum of electronic and thermal Enthalpies -457.089031 Eh
Sum of electronic and thermal Free Energies -457.142608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5100 0.0000 0.6652 14.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6025 -66.7183 -77.2233 -0.0004 2.4138 0.0002

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