GENERAL INFO

Title: 000189901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 Cl 1 N 5
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: -1466.04268958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1547 3.8028 0.4182 4.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3962 -153.4333 -148.9075 -1.1810 1.8348 -6.5715

JOB |

Energies

Energy Value Units
SCF Done: -1466.04263205 Eh
Zero-point correction 0.313494 Eh
Thermal correction to Energy 0.333797 Eh
Thermal correction to Enthalpy 0.334741 Eh
Thermal correction to Gibbs Free Energy 0.260524 Eh
Sum of electronic and zero-point Energies -1465.729138 Eh
Sum of electronic and thermal Energies -1465.708835 Eh
Sum of electronic and thermal Enthalpies -1465.707891 Eh
Sum of electronic and thermal Free Energies -1465.782108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2497 -3.7451 -0.0256 4.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3416 -153.4005 -147.5207 -0.7947 -2.3176 5.8401

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