GENERAL INFO

Title: 000184095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 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: -1640.04505912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1412 -0.4600 -2.8476 5.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2566 -162.9640 -165.4936 -7.7509 15.5883 -1.8915

JOB |

Energies

Energy Value Units
SCF Done: -1640.04506133 Eh
Zero-point correction 0.308476 Eh
Thermal correction to Energy 0.330829 Eh
Thermal correction to Enthalpy 0.331773 Eh
Thermal correction to Gibbs Free Energy 0.257040 Eh
Sum of electronic and zero-point Energies -1639.736585 Eh
Sum of electronic and thermal Energies -1639.714232 Eh
Sum of electronic and thermal Enthalpies -1639.713288 Eh
Sum of electronic and thermal Free Energies -1639.788021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1243 0.5561 2.8551 5.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1211 -163.2672 -165.4758 7.2552 -16.8430 -1.5485

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