GENERAL INFO

Title: 000034583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28054
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: -1301.83141684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0690 0.1097 1.0925 1.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8357 -127.3095 -127.7626 -11.2029 -1.8547 0.2198

JOB |

Energies

Energy Value Units
SCF Done: -1301.83136749 Eh
Zero-point correction 0.318541 Eh
Thermal correction to Energy 0.336022 Eh
Thermal correction to Enthalpy 0.336966 Eh
Thermal correction to Gibbs Free Energy 0.272140 Eh
Sum of electronic and zero-point Energies -1301.512826 Eh
Sum of electronic and thermal Energies -1301.495346 Eh
Sum of electronic and thermal Enthalpies -1301.494402 Eh
Sum of electronic and thermal Free Energies -1301.559227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0107 0.7152 0.8359 1.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1456 -126.0478 -128.2063 -11.5548 4.5216 -0.5417

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