GENERAL INFO

Title: 000280084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10Cl2N2O
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: -1757.35163732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0472 2.1601 -1.4708 4.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7447 -148.9695 -152.0838 0.4781 2.1156 -7.4438

JOB |

Energies

Energy Value Units
SCF Done: -1757.35161418 Eh
Zero-point correction 0.222826 Eh
Thermal correction to Energy 0.241455 Eh
Thermal correction to Enthalpy 0.242399 Eh
Thermal correction to Gibbs Free Energy 0.174315 Eh
Sum of electronic and zero-point Energies -1757.128788 Eh
Sum of electronic and thermal Energies -1757.110159 Eh
Sum of electronic and thermal Enthalpies -1757.109215 Eh
Sum of electronic and thermal Free Energies -1757.177300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1331 2.1343 -1.3208 4.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3178 -148.5188 -152.8482 0.2232 1.5476 -7.1268

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