GENERAL INFO

Title: 000100668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 2 N 5 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: -1961.55890278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1137 -3.5899 0.8738 3.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8190 -143.2238 -161.3206 11.4442 6.2092 2.0228

JOB |

Energies

Energy Value Units
SCF Done: -1961.55890399 Eh
Zero-point correction 0.294052 Eh
Thermal correction to Energy 0.317765 Eh
Thermal correction to Enthalpy 0.318710 Eh
Thermal correction to Gibbs Free Energy 0.236634 Eh
Sum of electronic and zero-point Energies -1961.264852 Eh
Sum of electronic and thermal Energies -1961.241139 Eh
Sum of electronic and thermal Enthalpies -1961.240194 Eh
Sum of electronic and thermal Free Energies -1961.322270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0853 3.1863 1.8872 3.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4473 -143.7657 -160.8919 13.8453 -1.9343 3.0159

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