GENERAL INFO

Title: 000138437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 1 N 1 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: -1325.98716728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1819 -0.1537 -0.0955 5.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2997 -128.7738 -141.9890 -10.5316 -3.6332 -0.9291

JOB |

Energies

Energy Value Units
SCF Done: -1325.98716062 Eh
Zero-point correction 0.360042 Eh
Thermal correction to Energy 0.382368 Eh
Thermal correction to Enthalpy 0.383313 Eh
Thermal correction to Gibbs Free Energy 0.304233 Eh
Sum of electronic and zero-point Energies -1325.627119 Eh
Sum of electronic and thermal Energies -1325.604792 Eh
Sum of electronic and thermal Enthalpies -1325.603848 Eh
Sum of electronic and thermal Free Energies -1325.682928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1805 0.2200 0.0365 5.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9905 -129.9234 -140.9740 -10.9086 1.2331 3.3736

Report data Creative Commons License
This HTML file Creative Commons License