GENERAL INFO

Title: 000295700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16ClN3O2
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: -1354.74732164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6714 0.7081 0.3887 1.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1758 -118.7882 -131.2859 12.2857 -11.4488 1.1155

JOB |

Energies

Energy Value Units
SCF Done: -1354.74735146 Eh
Zero-point correction 0.286238 Eh
Thermal correction to Energy 0.306576 Eh
Thermal correction to Enthalpy 0.307520 Eh
Thermal correction to Gibbs Free Energy 0.233460 Eh
Sum of electronic and zero-point Energies -1354.461113 Eh
Sum of electronic and thermal Energies -1354.440776 Eh
Sum of electronic and thermal Enthalpies -1354.439832 Eh
Sum of electronic and thermal Free Energies -1354.513891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4891 -0.5478 0.7517 1.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8947 -128.2380 -126.6510 15.4112 4.9565 -4.1670

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