GENERAL INFO

Title: 000214116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24BrNO
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: -1032.79005820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4519 2.2972 2.7650 3.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0542 -155.7192 -156.8598 -7.2933 2.3836 -4.6390

JOB |

Energies

Energy Value Units
SCF Done: -1032.79005187 Eh
Zero-point correction 0.410668 Eh
Thermal correction to Energy 0.432026 Eh
Thermal correction to Enthalpy 0.432970 Eh
Thermal correction to Gibbs Free Energy 0.359989 Eh
Sum of electronic and zero-point Energies -1032.379383 Eh
Sum of electronic and thermal Energies -1032.358026 Eh
Sum of electronic and thermal Enthalpies -1032.357082 Eh
Sum of electronic and thermal Free Energies -1032.430062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2888 3.1255 0.1719 3.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2065 -160.0940 -150.9766 -2.7664 6.2426 1.9139

Report data Creative Commons License
This HTML file Creative Commons License