GENERAL INFO

Title: 000151325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 Cl 1 N 3 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: -1505.67224997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5632 6.1426 0.1306 6.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1863 -165.2206 -151.9506 30.2680 1.1878 4.2187

JOB |

Energies

Energy Value Units
SCF Done: -1505.67225242 Eh
Zero-point correction 0.286969 Eh
Thermal correction to Energy 0.308028 Eh
Thermal correction to Enthalpy 0.308972 Eh
Thermal correction to Gibbs Free Energy 0.233428 Eh
Sum of electronic and zero-point Energies -1505.385283 Eh
Sum of electronic and thermal Energies -1505.364225 Eh
Sum of electronic and thermal Enthalpies -1505.363280 Eh
Sum of electronic and thermal Free Energies -1505.438824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1149 6.2828 0.6146 6.6577

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4480 -168.7945 -153.2265 -31.8409 -2.2207 -6.9704

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