GENERAL INFO

Title: 000213398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22ClNO3
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: -1476.24608061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9711 -0.6630 2.9081 3.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8145 -139.2670 -146.6644 -0.8331 -8.2866 -0.9003

JOB |

Energies

Energy Value Units
SCF Done: -1476.24602643 Eh
Zero-point correction 0.370919 Eh
Thermal correction to Energy 0.393878 Eh
Thermal correction to Enthalpy 0.394823 Eh
Thermal correction to Gibbs Free Energy 0.314294 Eh
Sum of electronic and zero-point Energies -1475.875108 Eh
Sum of electronic and thermal Energies -1475.852148 Eh
Sum of electronic and thermal Enthalpies -1475.851204 Eh
Sum of electronic and thermal Free Energies -1475.931732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9526 -1.5544 -2.5520 3.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8931 -148.2811 -151.1325 -3.7715 5.7030 8.7228

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