GENERAL INFO

Title: 000154022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Cl 1 N 2 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: -1678.26899210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6025 1.5521 -3.2649 4.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7199 -176.6199 -156.3012 6.5148 13.2989 9.4059

JOB |

Energies

Energy Value Units
SCF Done: -1678.26895133 Eh
Zero-point correction 0.325751 Eh
Thermal correction to Energy 0.350503 Eh
Thermal correction to Enthalpy 0.351447 Eh
Thermal correction to Gibbs Free Energy 0.267441 Eh
Sum of electronic and zero-point Energies -1677.943200 Eh
Sum of electronic and thermal Energies -1677.918449 Eh
Sum of electronic and thermal Enthalpies -1677.917505 Eh
Sum of electronic and thermal Free Energies -1678.001510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2558 2.1309 3.1967 4.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2751 -173.4194 -155.8374 -13.4559 10.5556 -12.7411

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