GENERAL INFO

Title: 000020883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 1 N 3 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: -1396.14505164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0748 -0.2270 0.6233 2.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6938 -146.3283 -145.6692 15.1263 -4.4009 6.2465

JOB |

Energies

Energy Value Units
SCF Done: -1396.14506137 Eh
Zero-point correction 0.345106 Eh
Thermal correction to Energy 0.365753 Eh
Thermal correction to Enthalpy 0.366697 Eh
Thermal correction to Gibbs Free Energy 0.294462 Eh
Sum of electronic and zero-point Energies -1395.799956 Eh
Sum of electronic and thermal Energies -1395.779309 Eh
Sum of electronic and thermal Enthalpies -1395.778365 Eh
Sum of electronic and thermal Free Energies -1395.850599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9725 -0.6826 0.6211 2.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3374 -139.0831 -145.6368 18.3182 -5.4677 5.3236

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