GENERAL INFO

Title: 000295013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17ClN2O
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: -1263.56475076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1800 -1.6586 -0.2512 2.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6049 -123.7112 -124.1987 -1.6292 -5.1119 -1.8508

JOB |

Energies

Energy Value Units
SCF Done: -1263.56470016 Eh
Zero-point correction 0.294244 Eh
Thermal correction to Energy 0.313187 Eh
Thermal correction to Enthalpy 0.314131 Eh
Thermal correction to Gibbs Free Energy 0.245215 Eh
Sum of electronic and zero-point Energies -1263.270456 Eh
Sum of electronic and thermal Energies -1263.251513 Eh
Sum of electronic and thermal Enthalpies -1263.250569 Eh
Sum of electronic and thermal Free Energies -1263.319485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0104 1.8777 -0.0179 2.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4213 -123.8556 -124.4572 -3.2389 4.2763 1.5682

Report data Creative Commons License
This HTML file Creative Commons License