GENERAL INFO

Title: 000002802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 1 N 3 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: -1426.20250835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6797 0.4384 0.3886 0.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9670 -141.2200 -125.7236 -35.4768 1.9434 -4.5964

JOB |

Energies

Energy Value Units
SCF Done: -1426.20247960 Eh
Zero-point correction 0.224369 Eh
Thermal correction to Energy 0.242316 Eh
Thermal correction to Enthalpy 0.243261 Eh
Thermal correction to Gibbs Free Energy 0.176993 Eh
Sum of electronic and zero-point Energies -1425.978111 Eh
Sum of electronic and thermal Energies -1425.960163 Eh
Sum of electronic and thermal Enthalpies -1425.959219 Eh
Sum of electronic and thermal Free Energies -1426.025487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4891 0.7223 -0.2104 0.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3212 -165.9933 -127.3617 25.5626 8.2723 -6.9244

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