GENERAL INFO

Title: 000019441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 1 N 4
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: -1294.06260494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1582 4.2463 1.1688 4.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3270 -142.6753 -126.0415 -4.4310 -4.9704 1.7196

JOB |

Energies

Energy Value Units
SCF Done: -1294.06252726 Eh
Zero-point correction 0.228840 Eh
Thermal correction to Energy 0.247712 Eh
Thermal correction to Enthalpy 0.248656 Eh
Thermal correction to Gibbs Free Energy 0.177568 Eh
Sum of electronic and zero-point Energies -1293.833687 Eh
Sum of electronic and thermal Energies -1293.814815 Eh
Sum of electronic and thermal Enthalpies -1293.813871 Eh
Sum of electronic and thermal Free Energies -1293.884960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9232 -3.8220 -2.3978 4.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0004 -141.9393 -127.1107 5.9404 7.1155 -3.4751

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