GENERAL INFO

Title: 000264761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17Cl2N5
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: -1812.44293270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7691 0.8515 -0.0666 4.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5592 -161.6887 -148.7859 -2.0457 -2.0814 -4.7007

JOB |

Energies

Energy Value Units
SCF Done: -1812.44292747 Eh
Zero-point correction 0.309154 Eh
Thermal correction to Energy 0.329994 Eh
Thermal correction to Enthalpy 0.330938 Eh
Thermal correction to Gibbs Free Energy 0.255671 Eh
Sum of electronic and zero-point Energies -1812.133773 Eh
Sum of electronic and thermal Energies -1812.112933 Eh
Sum of electronic and thermal Enthalpies -1812.111989 Eh
Sum of electronic and thermal Free Energies -1812.187256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7648 0.8765 -0.0313 4.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7157 -161.8515 -148.7858 2.0340 -2.0059 4.7966

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