GENERAL INFO

Title: 000053912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -1229.06162908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3220 1.7362 -1.7766 2.5049

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2644 -122.8546 -124.7806 -0.2787 -5.7709 2.3208

JOB |

Energies

Energy Value Units
SCF Done: -1229.06162270 Eh
Zero-point correction 0.352220 Eh
Thermal correction to Energy 0.373626 Eh
Thermal correction to Enthalpy 0.374570 Eh
Thermal correction to Gibbs Free Energy 0.301057 Eh
Sum of electronic and zero-point Energies -1228.709402 Eh
Sum of electronic and thermal Energies -1228.687997 Eh
Sum of electronic and thermal Enthalpies -1228.687053 Eh
Sum of electronic and thermal Free Energies -1228.760565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4357 -0.1137 2.4634 2.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4220 -120.0665 -127.5854 6.1591 -2.9035 1.4791

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