GENERAL INFO

Title: 000164172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 1 N 2 O 3
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: -1370.89731050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9014 4.0957 -4.0928 7.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5738 -126.1479 -127.4754 4.2794 -15.9076 0.9728

JOB |

Energies

Energy Value Units
SCF Done: -1370.89732055 Eh
Zero-point correction 0.206848 Eh
Thermal correction to Energy 0.223736 Eh
Thermal correction to Enthalpy 0.224680 Eh
Thermal correction to Gibbs Free Energy 0.159375 Eh
Sum of electronic and zero-point Energies -1370.690473 Eh
Sum of electronic and thermal Energies -1370.673585 Eh
Sum of electronic and thermal Enthalpies -1370.672641 Eh
Sum of electronic and thermal Free Energies -1370.737946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7746 3.3488 -3.6033 7.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7483 -130.6906 -127.6321 -17.2553 5.0071 2.8959

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