GENERAL INFO

Title: 000130189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 1 N 3 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: -1240.34101177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1235 -1.8149 -2.9803 4.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0884 -114.6706 -120.3991 -11.2204 -6.2760 4.7744

JOB |

Energies

Energy Value Units
SCF Done: -1240.34102901 Eh
Zero-point correction 0.255231 Eh
Thermal correction to Energy 0.272775 Eh
Thermal correction to Enthalpy 0.273719 Eh
Thermal correction to Gibbs Free Energy 0.206475 Eh
Sum of electronic and zero-point Energies -1240.085798 Eh
Sum of electronic and thermal Energies -1240.068254 Eh
Sum of electronic and thermal Enthalpies -1240.067310 Eh
Sum of electronic and thermal Free Energies -1240.134554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9605 -1.6989 -3.1548 4.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1751 -116.5002 -120.2732 -11.1542 -8.1960 4.7177

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