GENERAL INFO

Title: 000153703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 N 4 O 2
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: -1406.37967910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9355 2.2050 1.5059 2.8293

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7628 -132.8424 -140.6165 11.0278 6.6327 -5.5290

JOB |

Energies

Energy Value Units
SCF Done: -1406.37966880 Eh
Zero-point correction 0.233901 Eh
Thermal correction to Energy 0.254117 Eh
Thermal correction to Enthalpy 0.255061 Eh
Thermal correction to Gibbs Free Energy 0.182122 Eh
Sum of electronic and zero-point Energies -1406.145768 Eh
Sum of electronic and thermal Energies -1406.125552 Eh
Sum of electronic and thermal Enthalpies -1406.124608 Eh
Sum of electronic and thermal Free Energies -1406.197546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4443 -2.3173 -0.7412 2.8293

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7020 -147.4830 -130.7174 7.8626 4.8656 1.5374

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