GENERAL INFO

Title: 000098057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 Cl 1 N 2 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: -1265.91968017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5030 1.6761 4.4564 4.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1263 -128.6995 -131.7070 0.6718 2.7098 1.9345

JOB |

Energies

Energy Value Units
SCF Done: -1265.91971023 Eh
Zero-point correction 0.342774 Eh
Thermal correction to Energy 0.361371 Eh
Thermal correction to Enthalpy 0.362316 Eh
Thermal correction to Gibbs Free Energy 0.295419 Eh
Sum of electronic and zero-point Energies -1265.576937 Eh
Sum of electronic and thermal Energies -1265.558339 Eh
Sum of electronic and thermal Enthalpies -1265.557395 Eh
Sum of electronic and thermal Free Energies -1265.624291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8632 1.3776 -4.1904 4.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5937 -120.0743 -131.7051 -8.5963 0.7614 -3.5533

Report data Creative Commons License
This HTML file Creative Commons License