GENERAL INFO

Title: 000151310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1435.35259132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1456 -5.5195 1.6085 7.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4268 -147.5005 -147.8730 16.3884 -7.8580 -1.6875

JOB |

Energies

Energy Value Units
SCF Done: -1435.35258099 Eh
Zero-point correction 0.371968 Eh
Thermal correction to Energy 0.395331 Eh
Thermal correction to Enthalpy 0.396275 Eh
Thermal correction to Gibbs Free Energy 0.315945 Eh
Sum of electronic and zero-point Energies -1434.980613 Eh
Sum of electronic and thermal Energies -1434.957250 Eh
Sum of electronic and thermal Enthalpies -1434.956306 Eh
Sum of electronic and thermal Free Energies -1435.036636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7292 4.0364 -1.0587 7.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5599 -137.2770 -147.0200 -16.6502 6.0237 -5.0642

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