GENERAL INFO

Title: 000056563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 Br 1 N 2 O 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: -821.723244002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1707 1.1244 0.5008 1.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0865 -130.9353 -135.3501 6.6673 6.6364 1.6709

JOB |

Energies

Energy Value Units
SCF Done: -821.723177392 Eh
Zero-point correction 0.381038 Eh
Thermal correction to Energy 0.403411 Eh
Thermal correction to Enthalpy 0.404355 Eh
Thermal correction to Gibbs Free Energy 0.325597 Eh
Sum of electronic and zero-point Energies -821.342140 Eh
Sum of electronic and thermal Energies -821.319767 Eh
Sum of electronic and thermal Enthalpies -821.318822 Eh
Sum of electronic and thermal Free Energies -821.397580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1127 -1.0447 -0.6628 1.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5812 -131.5737 -135.1135 -7.1823 -6.9054 2.3301

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