GENERAL INFO

Title: 000209322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 Cl 1 N 2 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: -1227.86826565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4777 2.2704 -0.8435 4.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3589 -130.8070 -116.9908 2.4316 -2.4756 2.2886

JOB |

Energies

Energy Value Units
SCF Done: -1227.86815501 Eh
Zero-point correction 0.333723 Eh
Thermal correction to Energy 0.352930 Eh
Thermal correction to Enthalpy 0.353874 Eh
Thermal correction to Gibbs Free Energy 0.283618 Eh
Sum of electronic and zero-point Energies -1227.534432 Eh
Sum of electronic and thermal Energies -1227.515225 Eh
Sum of electronic and thermal Enthalpies -1227.514281 Eh
Sum of electronic and thermal Free Energies -1227.584537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4018 -2.5179 0.2135 4.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9982 -132.0427 -116.5103 -2.8065 1.2074 -0.9485

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