GENERAL INFO

Title: 000156686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 1 N 1 O 1
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: -1286.76396787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8451 -4.7953 -0.0188 4.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9844 -135.8944 -129.1101 5.5213 0.9000 -2.2806

JOB |

Energies

Energy Value Units
SCF Done: -1286.76395793 Eh
Zero-point correction 0.331967 Eh
Thermal correction to Energy 0.352884 Eh
Thermal correction to Enthalpy 0.353828 Eh
Thermal correction to Gibbs Free Energy 0.281187 Eh
Sum of electronic and zero-point Energies -1286.431991 Eh
Sum of electronic and thermal Energies -1286.411074 Eh
Sum of electronic and thermal Enthalpies -1286.410130 Eh
Sum of electronic and thermal Free Energies -1286.482771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7170 -4.4588 -1.8213 4.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4552 -137.7022 -127.7643 -3.5105 -2.0211 -0.2438

Report data Creative Commons License
This HTML file Creative Commons License