GENERAL INFO

Title: 000151146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -305.107389412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4010 -0.4926 0.0342 7.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2160 -51.5050 -52.5685 -2.2580 0.1107 -0.0295

JOB |

Energies

Energy Value Units
SCF Done: -305.107408444 Eh
Zero-point correction 0.207529 Eh
Thermal correction to Energy 0.218293 Eh
Thermal correction to Enthalpy 0.219237 Eh
Thermal correction to Gibbs Free Energy 0.169898 Eh
Sum of electronic and zero-point Energies -304.899880 Eh
Sum of electronic and thermal Energies -304.889116 Eh
Sum of electronic and thermal Enthalpies -304.888172 Eh
Sum of electronic and thermal Free Energies -304.937511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8840 0.6192 -0.0013 12.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1896 -51.3451 -52.5689 1.2239 -0.0051 0.0028

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