GENERAL INFO

Title: 000201848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121580
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: -1286.71771185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7579 0.0840 -1.8965 2.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3458 -131.8471 -124.7865 -10.9486 -4.7686 3.2177

JOB |

Energies

Energy Value Units
SCF Done: -1286.71768453 Eh
Zero-point correction 0.334828 Eh
Thermal correction to Energy 0.354255 Eh
Thermal correction to Enthalpy 0.355199 Eh
Thermal correction to Gibbs Free Energy 0.283276 Eh
Sum of electronic and zero-point Energies -1286.382856 Eh
Sum of electronic and thermal Energies -1286.363430 Eh
Sum of electronic and thermal Enthalpies -1286.362485 Eh
Sum of electronic and thermal Free Energies -1286.434409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7013 -0.3026 1.8964 2.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5193 -125.9601 -125.4556 7.7595 -2.7076 -4.2320

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