GENERAL INFO

Title: 000295295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16ClNO3
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: -1358.54701612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2449 -0.3466 -3.4905 3.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8017 -135.0323 -129.4229 -2.2224 -22.8559 0.4932

JOB |

Energies

Energy Value Units
SCF Done: -1358.54704085 Eh
Zero-point correction 0.286171 Eh
Thermal correction to Energy 0.306118 Eh
Thermal correction to Enthalpy 0.307062 Eh
Thermal correction to Gibbs Free Energy 0.234580 Eh
Sum of electronic and zero-point Energies -1358.260870 Eh
Sum of electronic and thermal Energies -1358.240923 Eh
Sum of electronic and thermal Enthalpies -1358.239979 Eh
Sum of electronic and thermal Free Energies -1358.312461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9448 -3.6007 -0.0266 3.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2516 -125.6572 -135.0794 -23.6317 -0.0021 0.1011

Report data Creative Commons License
This HTML file Creative Commons License