GENERAL INFO

Title: 000052675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 1 N 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: -1344.13918654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4256 -2.4723 -2.2130 3.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1230 -145.5213 -142.8693 -3.7991 1.9041 -10.7519

JOB |

Energies

Energy Value Units
SCF Done: -1344.13914799 Eh
Zero-point correction 0.380718 Eh
Thermal correction to Energy 0.401740 Eh
Thermal correction to Enthalpy 0.402684 Eh
Thermal correction to Gibbs Free Energy 0.329795 Eh
Sum of electronic and zero-point Energies -1343.758430 Eh
Sum of electronic and thermal Energies -1343.737408 Eh
Sum of electronic and thermal Enthalpies -1343.736464 Eh
Sum of electronic and thermal Free Energies -1343.809353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6575 1.0109 1.7616 3.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2209 -139.5509 -138.9035 -7.5597 -9.2118 -2.1185

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