GENERAL INFO

Title: 000271417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10BrNO
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: -720.029790382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6098 -2.1234 0.0003 2.6646

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5540 -125.5372 -109.8079 14.0399 -0.0015 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -720.029852184 Eh
Zero-point correction 0.206370 Eh
Thermal correction to Energy 0.220181 Eh
Thermal correction to Enthalpy 0.221125 Eh
Thermal correction to Gibbs Free Energy 0.164190 Eh
Sum of electronic and zero-point Energies -719.823482 Eh
Sum of electronic and thermal Energies -719.809671 Eh
Sum of electronic and thermal Enthalpies -719.808727 Eh
Sum of electronic and thermal Free Energies -719.865662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7238 -2.0323 0.0003 2.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7926 -126.0471 -109.8088 17.2396 -0.0014 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License