GENERAL INFO

Title: 000030018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -1303.03444335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7701 -0.6381 -0.4813 1.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9808 -123.1460 -126.6428 7.9448 -1.0974 -3.9830

JOB |

Energies

Energy Value Units
SCF Done: -1303.03444984 Eh
Zero-point correction 0.339300 Eh
Thermal correction to Energy 0.359436 Eh
Thermal correction to Enthalpy 0.360380 Eh
Thermal correction to Gibbs Free Energy 0.287339 Eh
Sum of electronic and zero-point Energies -1302.695149 Eh
Sum of electronic and thermal Energies -1302.675014 Eh
Sum of electronic and thermal Enthalpies -1302.674069 Eh
Sum of electronic and thermal Free Energies -1302.747111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7570 -0.4233 0.7126 1.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9768 -120.2406 -129.0295 -7.2806 2.8167 1.0147

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