GENERAL INFO

Title: 000053876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 Cl 1 N 2 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: -1420.52463009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3610 -5.1935 0.4661 5.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0150 -142.2778 -145.7690 2.5192 -2.1676 -5.5325

JOB |

Energies

Energy Value Units
SCF Done: -1420.52467848 Eh
Zero-point correction 0.403610 Eh
Thermal correction to Energy 0.428744 Eh
Thermal correction to Enthalpy 0.429688 Eh
Thermal correction to Gibbs Free Energy 0.343805 Eh
Sum of electronic and zero-point Energies -1420.121068 Eh
Sum of electronic and thermal Energies -1420.095935 Eh
Sum of electronic and thermal Enthalpies -1420.094990 Eh
Sum of electronic and thermal Free Energies -1420.180873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7320 5.1599 -0.3926 5.2263

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7276 -141.4252 -145.8357 -1.0506 0.8145 -6.2841

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