GENERAL INFO

Title: 000073450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44017
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: -1284.34230318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6251 1.7530 0.0196 7.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1819 -130.8160 -130.3278 -1.3722 -0.6662 -3.5714

JOB |

Energies

Energy Value Units
SCF Done: -1284.34233383 Eh
Zero-point correction 0.369724 Eh
Thermal correction to Energy 0.392262 Eh
Thermal correction to Enthalpy 0.393206 Eh
Thermal correction to Gibbs Free Energy 0.314049 Eh
Sum of electronic and zero-point Energies -1283.972610 Eh
Sum of electronic and thermal Energies -1283.950072 Eh
Sum of electronic and thermal Enthalpies -1283.949128 Eh
Sum of electronic and thermal Free Energies -1284.028285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0370 -3.3412 0.7279 7.8239

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8035 -133.0667 -130.2143 3.5425 -1.7962 4.3395

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