GENERAL INFO

Title: 000027452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -1432.90788814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1510 1.1853 0.1092 4.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3157 -154.7220 -142.5547 2.1081 -7.1447 2.9263

JOB |

Energies

Energy Value Units
SCF Done: -1432.90787675 Eh
Zero-point correction 0.328692 Eh
Thermal correction to Energy 0.349757 Eh
Thermal correction to Enthalpy 0.350701 Eh
Thermal correction to Gibbs Free Energy 0.275522 Eh
Sum of electronic and zero-point Energies -1432.579185 Eh
Sum of electronic and thermal Energies -1432.558120 Eh
Sum of electronic and thermal Enthalpies -1432.557176 Eh
Sum of electronic and thermal Free Energies -1432.632354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2774 -0.5355 -0.2443 4.3177

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0298 -149.0215 -142.2693 -11.7130 -5.7334 2.1955

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