GENERAL INFO

Title: 000053830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 Cl 2 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: -1838.63273398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8219 2.1207 -7.0466 7.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7396 -159.3500 -153.1006 4.3090 -2.8623 -4.6560

JOB |

Energies

Energy Value Units
SCF Done: -1838.63272641 Eh
Zero-point correction 0.352087 Eh
Thermal correction to Energy 0.376774 Eh
Thermal correction to Enthalpy 0.377718 Eh
Thermal correction to Gibbs Free Energy 0.291952 Eh
Sum of electronic and zero-point Energies -1838.280639 Eh
Sum of electronic and thermal Energies -1838.255953 Eh
Sum of electronic and thermal Enthalpies -1838.255009 Eh
Sum of electronic and thermal Free Energies -1838.340774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1334 -1.2537 -7.1223 7.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7781 -161.4513 -149.9016 0.3630 -8.1843 1.7142

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