GENERAL INFO

Title: 000191506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 Br 1 N 1 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: -417.946090343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2356 0.0446 -0.7645 1.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8106 -65.6406 -77.6541 0.8068 0.3658 2.3064

JOB |

Energies

Energy Value Units
SCF Done: -417.946083163 Eh
Zero-point correction 0.201362 Eh
Thermal correction to Energy 0.214353 Eh
Thermal correction to Enthalpy 0.215297 Eh
Thermal correction to Gibbs Free Energy 0.160336 Eh
Sum of electronic and zero-point Energies -417.744721 Eh
Sum of electronic and thermal Energies -417.731731 Eh
Sum of electronic and thermal Enthalpies -417.730786 Eh
Sum of electronic and thermal Free Energies -417.785747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7228 -1.1133 0.5935 1.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2610 -76.7514 -67.0829 0.7725 -1.3245 4.6693

Report data Creative Commons License
This HTML file Creative Commons License