GENERAL INFO

Title: 000054090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -1301.81936147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5893 3.5362 2.8785 4.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4924 -120.2638 -120.3590 6.0844 0.9001 -0.5470

JOB |

Energies

Energy Value Units
SCF Done: -1301.81936576 Eh
Zero-point correction 0.312618 Eh
Thermal correction to Energy 0.332343 Eh
Thermal correction to Enthalpy 0.333287 Eh
Thermal correction to Gibbs Free Energy 0.262660 Eh
Sum of electronic and zero-point Energies -1301.506748 Eh
Sum of electronic and thermal Energies -1301.487023 Eh
Sum of electronic and thermal Enthalpies -1301.486079 Eh
Sum of electronic and thermal Free Energies -1301.556706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1995 -3.6210 2.5667 4.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7674 -118.7133 -120.1669 4.9643 0.3227 -0.1514

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