GENERAL INFO

Title: 000185433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 Cl 1 N 1 O 4
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: -1399.19089673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1742 -5.8757 0.7330 5.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8761 -128.7866 -141.1350 5.3349 -0.6451 0.1132

JOB |

Energies

Energy Value Units
SCF Done: -1399.19087306 Eh
Zero-point correction 0.348930 Eh
Thermal correction to Energy 0.372664 Eh
Thermal correction to Enthalpy 0.373608 Eh
Thermal correction to Gibbs Free Energy 0.294626 Eh
Sum of electronic and zero-point Energies -1398.841943 Eh
Sum of electronic and thermal Energies -1398.818209 Eh
Sum of electronic and thermal Enthalpies -1398.817265 Eh
Sum of electronic and thermal Free Energies -1398.896247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0480 5.8063 0.5363 5.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4930 -126.1939 -140.5283 1.9916 0.3231 2.1284

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