GENERAL INFO

Title: 000055739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 Cl 1 N 2 O 3
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: -1456.60200383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2316 1.4411 -0.4119 4.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7014 -146.6510 -144.6463 2.4742 2.3032 0.1439

JOB |

Energies

Energy Value Units
SCF Done: -1456.60194463 Eh
Zero-point correction 0.396966 Eh
Thermal correction to Energy 0.420280 Eh
Thermal correction to Enthalpy 0.421224 Eh
Thermal correction to Gibbs Free Energy 0.340031 Eh
Sum of electronic and zero-point Energies -1456.204979 Eh
Sum of electronic and thermal Energies -1456.181664 Eh
Sum of electronic and thermal Enthalpies -1456.180720 Eh
Sum of electronic and thermal Free Energies -1456.261913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1894 -1.6104 0.1026 4.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9683 -146.8368 -144.7212 -1.1962 -2.8888 -0.2645

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