GENERAL INFO

Title: 000215291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16ClNO4
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: -1509.82454839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5232 0.3296 -3.7870 4.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7226 -154.2611 -148.7800 3.4646 -0.8459 17.9453

JOB |

Energies

Energy Value Units
SCF Done: -1509.82448973 Eh
Zero-point correction 0.302397 Eh
Thermal correction to Energy 0.324112 Eh
Thermal correction to Enthalpy 0.325056 Eh
Thermal correction to Gibbs Free Energy 0.248219 Eh
Sum of electronic and zero-point Energies -1509.522093 Eh
Sum of electronic and thermal Energies -1509.500378 Eh
Sum of electronic and thermal Enthalpies -1509.499434 Eh
Sum of electronic and thermal Free Energies -1509.576271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3613 0.8416 -3.9915 4.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6186 -139.6597 -153.3656 4.6830 17.0495 -9.6779

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