GENERAL INFO

Title: 000178882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 Cl 1 N 2 O 4
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: -1719.70296844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6551 2.5697 0.5090 3.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5833 -151.7570 -173.9089 -3.4260 5.0236 -11.4205

JOB |

Energies

Energy Value Units
SCF Done: -1719.70291984 Eh
Zero-point correction 0.382256 Eh
Thermal correction to Energy 0.411025 Eh
Thermal correction to Enthalpy 0.411969 Eh
Thermal correction to Gibbs Free Energy 0.316546 Eh
Sum of electronic and zero-point Energies -1719.320664 Eh
Sum of electronic and thermal Energies -1719.291895 Eh
Sum of electronic and thermal Enthalpies -1719.290951 Eh
Sum of electronic and thermal Free Energies -1719.386374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0044 2.8349 0.7429 3.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1809 -152.5784 -175.6246 -9.4157 6.6260 -7.7288

Report data Creative Commons License
This HTML file Creative Commons License