GENERAL INFO

Title: 000120970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 Cl 1 N 2 O 2
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: -1493.24713690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3483 -2.1942 -2.3227 5.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7244 -146.0819 -148.6447 -15.4557 18.6121 -2.2277

JOB |

Energies

Energy Value Units
SCF Done: -1493.24706805 Eh
Zero-point correction 0.367753 Eh
Thermal correction to Energy 0.390111 Eh
Thermal correction to Enthalpy 0.391055 Eh
Thermal correction to Gibbs Free Energy 0.312722 Eh
Sum of electronic and zero-point Energies -1492.879315 Eh
Sum of electronic and thermal Energies -1492.856957 Eh
Sum of electronic and thermal Enthalpies -1492.856013 Eh
Sum of electronic and thermal Free Energies -1492.934346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3735 1.5402 -2.7606 5.3963

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6991 -144.1548 -149.3513 -17.1693 -15.6135 1.9768

Report data Creative Commons License
This HTML file Creative Commons License