GENERAL INFO

Title: 000142731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76141
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: -456.961730697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0422 -0.0011 0.0029 4.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4119 -76.1324 -83.4874 0.0196 -0.0019 2.3614

JOB |

Energies

Energy Value Units
SCF Done: -456.961723863 Eh
Zero-point correction 0.213447 Eh
Thermal correction to Energy 0.227402 Eh
Thermal correction to Enthalpy 0.228346 Eh
Thermal correction to Gibbs Free Energy 0.172325 Eh
Sum of electronic and zero-point Energies -456.748277 Eh
Sum of electronic and thermal Energies -456.734322 Eh
Sum of electronic and thermal Enthalpies -456.733378 Eh
Sum of electronic and thermal Free Energies -456.789398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0427 -0.0030 0.0031 4.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3010 -75.4681 -84.1532 0.0112 -0.0091 0.4887

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