GENERAL INFO

Title: 000269850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19ClN2O2
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: -1415.93064911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5856 -0.5128 -2.7011 3.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1576 -157.9860 -137.9557 3.8079 -0.2160 -18.3952

JOB |

Energies

Energy Value Units
SCF Done: -1415.93061669 Eh
Zero-point correction 0.330569 Eh
Thermal correction to Energy 0.353620 Eh
Thermal correction to Enthalpy 0.354564 Eh
Thermal correction to Gibbs Free Energy 0.274083 Eh
Sum of electronic and zero-point Energies -1415.600047 Eh
Sum of electronic and thermal Energies -1415.576997 Eh
Sum of electronic and thermal Enthalpies -1415.576053 Eh
Sum of electronic and thermal Free Energies -1415.656534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5539 0.7436 -2.6656 3.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2128 -160.5589 -136.4431 4.8310 1.9408 17.7969

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