GENERAL INFO

Title: 000126722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 Cl 1 N 6 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: -1975.63311538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6654 -1.1446 -2.8346 3.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6442 -178.4499 -206.1688 1.6641 -27.6949 2.1659

JOB |

Energies

Energy Value Units
SCF Done: -1975.63309124 Eh
Zero-point correction 0.405666 Eh
Thermal correction to Energy 0.437324 Eh
Thermal correction to Enthalpy 0.438269 Eh
Thermal correction to Gibbs Free Energy 0.335327 Eh
Sum of electronic and zero-point Energies -1975.227425 Eh
Sum of electronic and thermal Energies -1975.195767 Eh
Sum of electronic and thermal Enthalpies -1975.194823 Eh
Sum of electronic and thermal Free Energies -1975.297765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6526 1.3221 2.7593 3.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0019 -178.6886 -206.1371 -0.0340 27.6790 -0.0992

Report data Creative Commons License
This HTML file Creative Commons License