GENERAL INFO

Title: 000112316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 N 4 O 1
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: -1370.45035201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0628 -2.5929 -1.8250 5.9737

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4267 -126.1407 -133.1278 -7.7671 0.8428 -1.7481

JOB |

Energies

Energy Value Units
SCF Done: -1370.45032969 Eh
Zero-point correction 0.257249 Eh
Thermal correction to Energy 0.276500 Eh
Thermal correction to Enthalpy 0.277445 Eh
Thermal correction to Gibbs Free Energy 0.206118 Eh
Sum of electronic and zero-point Energies -1370.193081 Eh
Sum of electronic and thermal Energies -1370.173829 Eh
Sum of electronic and thermal Enthalpies -1370.172885 Eh
Sum of electronic and thermal Free Energies -1370.244212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2243 2.6862 1.0832 5.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6542 -126.2912 -132.1023 5.9930 -2.8439 -2.9743

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