GENERAL INFO

Title: 000130367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Br 2 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: -662.432226927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1486 -1.4112 -0.1785 3.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0891 -114.1511 -150.7623 3.0442 -0.1551 2.9834

JOB |

Energies

Energy Value Units
SCF Done: -662.432265251 Eh
Zero-point correction 0.280318 Eh
Thermal correction to Energy 0.298991 Eh
Thermal correction to Enthalpy 0.299935 Eh
Thermal correction to Gibbs Free Energy 0.227851 Eh
Sum of electronic and zero-point Energies -662.151947 Eh
Sum of electronic and thermal Energies -662.133274 Eh
Sum of electronic and thermal Enthalpies -662.132330 Eh
Sum of electronic and thermal Free Energies -662.204414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3201 -0.0017 0.9564 3.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8300 -151.0122 -113.3589 0.0316 -0.5543 0.0734

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