GENERAL INFO

Title: 000029069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 1 N 1 O 1
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: -1207.03566462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2759 -1.0673 -0.8662 4.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6952 -116.2686 -114.2375 0.2643 -0.7161 -4.8911

JOB |

Energies

Energy Value Units
SCF Done: -1207.03568299 Eh
Zero-point correction 0.256966 Eh
Thermal correction to Energy 0.272974 Eh
Thermal correction to Enthalpy 0.273919 Eh
Thermal correction to Gibbs Free Energy 0.211505 Eh
Sum of electronic and zero-point Energies -1206.778717 Eh
Sum of electronic and thermal Energies -1206.762709 Eh
Sum of electronic and thermal Enthalpies -1206.761764 Eh
Sum of electronic and thermal Free Energies -1206.824178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2929 0.8548 -1.0062 4.4913

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8588 -115.1905 -115.3878 0.8251 0.4427 4.9926

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