GENERAL INFO

Title: 000040443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -654.428669068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8026 2.1713 -0.3010 2.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4650 -123.4237 -113.9952 3.4586 -3.1459 2.8984

JOB |

Energies

Energy Value Units
SCF Done: -654.428553080 Eh
Zero-point correction 0.383339 Eh
Thermal correction to Energy 0.400536 Eh
Thermal correction to Enthalpy 0.401480 Eh
Thermal correction to Gibbs Free Energy 0.337223 Eh
Sum of electronic and zero-point Energies -654.045214 Eh
Sum of electronic and thermal Energies -654.028017 Eh
Sum of electronic and thermal Enthalpies -654.027073 Eh
Sum of electronic and thermal Free Energies -654.091330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7718 -2.2007 0.1007 2.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5542 -121.6111 -113.5496 -4.3380 2.8477 1.8894

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