GENERAL INFO

Title: 000032769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19377
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: -1229.06861913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5697 0.4456 -3.6627 4.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6265 -113.6499 -127.0670 10.2568 -0.5968 -2.4420

JOB |

Energies

Energy Value Units
SCF Done: -1229.06856495 Eh
Zero-point correction 0.353201 Eh
Thermal correction to Energy 0.374005 Eh
Thermal correction to Enthalpy 0.374950 Eh
Thermal correction to Gibbs Free Energy 0.300783 Eh
Sum of electronic and zero-point Energies -1228.715364 Eh
Sum of electronic and thermal Energies -1228.694560 Eh
Sum of electronic and thermal Enthalpies -1228.693615 Eh
Sum of electronic and thermal Free Energies -1228.767781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6324 1.2912 3.4099 4.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2797 -112.9715 -127.1734 -10.5648 -1.2380 -0.9147

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