GENERAL INFO

Title: 000267416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16BrNO
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: -609.461187813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1258 -1.9043 -3.4292 4.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8492 -90.5837 -104.1338 4.5115 9.0159 -1.3436

JOB |

Energies

Energy Value Units
SCF Done: -609.461144340 Eh
Zero-point correction 0.251084 Eh
Thermal correction to Energy 0.268592 Eh
Thermal correction to Enthalpy 0.269536 Eh
Thermal correction to Gibbs Free Energy 0.204691 Eh
Sum of electronic and zero-point Energies -609.210061 Eh
Sum of electronic and thermal Energies -609.192553 Eh
Sum of electronic and thermal Enthalpies -609.191608 Eh
Sum of electronic and thermal Free Energies -609.256453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1341 2.2964 -3.1745 4.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4085 -89.9259 -104.5450 6.7376 -10.9206 1.8968

Report data Creative Commons License
This HTML file Creative Commons License