GENERAL INFO

Title: 000053768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 Cl 1 N 3 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: -1284.32120961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1185 0.8231 1.0199 1.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7842 -130.7563 -131.3030 1.1222 -1.2022 -2.4639

JOB |

Energies

Energy Value Units
SCF Done: -1284.32120678 Eh
Zero-point correction 0.369503 Eh
Thermal correction to Energy 0.392077 Eh
Thermal correction to Enthalpy 0.393021 Eh
Thermal correction to Gibbs Free Energy 0.313422 Eh
Sum of electronic and zero-point Energies -1283.951704 Eh
Sum of electronic and thermal Energies -1283.929130 Eh
Sum of electronic and thermal Enthalpies -1283.928185 Eh
Sum of electronic and thermal Free Energies -1284.007785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0638 1.2296 -0.4640 1.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7822 -133.4515 -129.1056 0.7289 -1.4470 1.5337

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