GENERAL INFO

Title: 000291864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14BrNO
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: -532.104153697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9659 0.7272 0.3744 1.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2921 -102.1112 -89.7041 9.3528 0.9325 2.6489

JOB |

Energies

Energy Value Units
SCF Done: -532.104148411 Eh
Zero-point correction 0.221843 Eh
Thermal correction to Energy 0.235483 Eh
Thermal correction to Enthalpy 0.236428 Eh
Thermal correction to Gibbs Free Energy 0.178871 Eh
Sum of electronic and zero-point Energies -531.882305 Eh
Sum of electronic and thermal Energies -531.868665 Eh
Sum of electronic and thermal Enthalpies -531.867721 Eh
Sum of electronic and thermal Free Energies -531.925278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1824 1.2029 0.3498 1.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6871 -83.1056 -89.8214 8.7997 -1.8183 2.4266

Report data Creative Commons License
This HTML file Creative Commons License