GENERAL INFO

Title: 000160612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 Cl 1 N 7 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: -1499.51335784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0765 -0.8513 -1.2109 1.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4795 -120.2524 -150.5801 19.6752 -2.4216 7.1748

JOB |

Energies

Energy Value Units
SCF Done: -1499.51334349 Eh
Zero-point correction 0.323427 Eh
Thermal correction to Energy 0.346680 Eh
Thermal correction to Enthalpy 0.347624 Eh
Thermal correction to Gibbs Free Energy 0.266629 Eh
Sum of electronic and zero-point Energies -1499.189917 Eh
Sum of electronic and thermal Energies -1499.166663 Eh
Sum of electronic and thermal Enthalpies -1499.165719 Eh
Sum of electronic and thermal Free Energies -1499.246715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1022 0.6379 -1.3344 1.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8698 -124.7884 -147.5932 19.5961 -1.3982 -11.8242

Report data Creative Commons License
This HTML file Creative Commons License