GENERAL INFO

Title: 000052137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34101
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: -457.333486199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5853 -2.4171 1.0805 7.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2519 -69.0198 -77.0317 1.0658 1.6073 0.4065

JOB |

Energies

Energy Value Units
SCF Done: -457.333526662 Eh
Zero-point correction 0.230254 Eh
Thermal correction to Energy 0.242909 Eh
Thermal correction to Enthalpy 0.243853 Eh
Thermal correction to Gibbs Free Energy 0.190896 Eh
Sum of electronic and zero-point Energies -457.103273 Eh
Sum of electronic and thermal Energies -457.090618 Eh
Sum of electronic and thermal Enthalpies -457.089674 Eh
Sum of electronic and thermal Free Energies -457.142630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2251 2.7207 0.6880 8.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6910 -63.7248 -76.6508 -5.3086 -2.3674 -0.2192

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