GENERAL INFO

Title: 000019980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Cl 1 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1510.92163660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7430 -3.3114 -4.0087 5.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9445 -117.9180 -140.4203 -1.9221 -2.9810 8.0575

JOB |

Energies

Energy Value Units
SCF Done: -1510.92159666 Eh
Zero-point correction 0.390345 Eh
Thermal correction to Energy 0.414897 Eh
Thermal correction to Enthalpy 0.415841 Eh
Thermal correction to Gibbs Free Energy 0.333017 Eh
Sum of electronic and zero-point Energies -1510.531252 Eh
Sum of electronic and thermal Energies -1510.506700 Eh
Sum of electronic and thermal Enthalpies -1510.505755 Eh
Sum of electronic and thermal Free Energies -1510.588580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1170 3.1788 4.1228 5.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4020 -117.2391 -141.0030 2.2402 2.8048 5.6745

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