GENERAL INFO

Title: 000087318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Cl 1 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1456.43429506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9650 -5.0239 0.6157 7.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0146 -143.3084 -154.3109 -4.3729 2.6609 1.7375

JOB |

Energies

Energy Value Units
SCF Done: -1456.43426208 Eh
Zero-point correction 0.381992 Eh
Thermal correction to Energy 0.406269 Eh
Thermal correction to Enthalpy 0.407213 Eh
Thermal correction to Gibbs Free Energy 0.323982 Eh
Sum of electronic and zero-point Energies -1456.052270 Eh
Sum of electronic and thermal Energies -1456.027993 Eh
Sum of electronic and thermal Enthalpies -1456.027049 Eh
Sum of electronic and thermal Free Energies -1456.110280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4545 -2.3692 -0.1690 7.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6175 -143.6322 -153.7346 1.9649 1.7169 0.1394

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