GENERAL INFO

Title: 000047252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 Br 1 N 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -705.577713115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1584 2.0349 0.3897 14.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
64.3061 -84.9479 -103.5270 -2.9961 3.2236 -4.4003

JOB |

Energies

Energy Value Units
SCF Done: -705.577724917 Eh
Zero-point correction 0.334007 Eh
Thermal correction to Energy 0.352225 Eh
Thermal correction to Enthalpy 0.353169 Eh
Thermal correction to Gibbs Free Energy 0.285547 Eh
Sum of electronic and zero-point Energies -705.243717 Eh
Sum of electronic and thermal Energies -705.225500 Eh
Sum of electronic and thermal Enthalpies -705.224556 Eh
Sum of electronic and thermal Free Energies -705.292178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.9411 5.0951 0.0910 17.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
69.3497 -77.6756 -104.5781 -14.0956 -0.9916 -0.2341

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