GENERAL INFO

Title: 000035933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 1 N 1 O 2
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: -1361.84976242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2578 0.9807 -1.6864 1.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7461 -125.2836 -136.4822 -6.4818 2.3219 4.8764

JOB |

Energies

Energy Value Units
SCF Done: -1361.84981533 Eh
Zero-point correction 0.337753 Eh
Thermal correction to Energy 0.358820 Eh
Thermal correction to Enthalpy 0.359764 Eh
Thermal correction to Gibbs Free Energy 0.286116 Eh
Sum of electronic and zero-point Energies -1361.512062 Eh
Sum of electronic and thermal Energies -1361.490995 Eh
Sum of electronic and thermal Enthalpies -1361.490051 Eh
Sum of electronic and thermal Free Energies -1361.563700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1843 1.2148 -1.5369 1.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5625 -125.7853 -134.7299 -6.6745 1.6504 5.8475

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