GENERAL INFO

Title: 000154321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 1 N 1 O 5
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: -1545.61525383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9194 0.7540 -1.2890 3.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1409 -136.4509 -148.1074 3.8744 24.6916 -3.0316

JOB |

Energies

Energy Value Units
SCF Done: -1545.61520181 Eh
Zero-point correction 0.276944 Eh
Thermal correction to Energy 0.298147 Eh
Thermal correction to Enthalpy 0.299092 Eh
Thermal correction to Gibbs Free Energy 0.223045 Eh
Sum of electronic and zero-point Energies -1545.338258 Eh
Sum of electronic and thermal Energies -1545.317054 Eh
Sum of electronic and thermal Enthalpies -1545.316110 Eh
Sum of electronic and thermal Free Energies -1545.392157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9571 0.2709 1.3906 3.2789

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5004 -136.8221 -145.4122 -11.9754 -22.2114 -3.6898

Report data Creative Commons License
This HTML file Creative Commons License