GENERAL INFO

Title: 000233585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16BrNO
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: -799.704529151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5223 0.3839 -0.7046 1.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7295 -128.4322 -127.8459 2.0400 3.7085 7.2135

JOB |

Energies

Energy Value Units
SCF Done: -799.704490177 Eh
Zero-point correction 0.285306 Eh
Thermal correction to Energy 0.301930 Eh
Thermal correction to Enthalpy 0.302874 Eh
Thermal correction to Gibbs Free Energy 0.238626 Eh
Sum of electronic and zero-point Energies -799.419184 Eh
Sum of electronic and thermal Energies -799.402560 Eh
Sum of electronic and thermal Enthalpies -799.401616 Eh
Sum of electronic and thermal Free Energies -799.465864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3147 -0.8133 0.7541 1.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3771 -133.7508 -121.1109 1.7152 -4.1863 4.1021

Report data Creative Commons License
This HTML file Creative Commons License