GENERAL INFO

Title: 000222592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22BrNO
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: -574.986640558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0820 2.2952 -1.0078 2.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7778 -102.4318 -102.7810 -4.1140 -3.8179 -1.6400

JOB |

Energies

Energy Value Units
SCF Done: -574.986679555 Eh
Zero-point correction 0.313398 Eh
Thermal correction to Energy 0.331830 Eh
Thermal correction to Enthalpy 0.332775 Eh
Thermal correction to Gibbs Free Energy 0.264461 Eh
Sum of electronic and zero-point Energies -574.673282 Eh
Sum of electronic and thermal Energies -574.654849 Eh
Sum of electronic and thermal Enthalpies -574.653905 Eh
Sum of electronic and thermal Free Energies -574.722219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3769 0.0010 2.4799 2.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3171 -103.8090 -98.8411 4.9940 1.7701 -2.6860

Report data Creative Commons License
This HTML file Creative Commons License