GENERAL INFO

Title: 000210913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17Cl2N3O
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: -1778.22402742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3969 -2.5880 -0.0297 4.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1291 -157.2911 -146.7392 6.7238 5.3446 -0.4136

JOB |

Energies

Energy Value Units
SCF Done: -1778.22401883 Eh
Zero-point correction 0.303944 Eh
Thermal correction to Energy 0.324832 Eh
Thermal correction to Enthalpy 0.325776 Eh
Thermal correction to Gibbs Free Energy 0.249926 Eh
Sum of electronic and zero-point Energies -1777.920074 Eh
Sum of electronic and thermal Energies -1777.899187 Eh
Sum of electronic and thermal Enthalpies -1777.898243 Eh
Sum of electronic and thermal Free Energies -1777.974093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4096 2.5711 0.0182 4.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1703 -157.2847 -146.5523 8.7048 -5.3660 0.0491

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