GENERAL INFO

Title: 000050501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 1 N 1 O 3
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: -1473.86523260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3519 3.2007 0.3451 3.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8564 -126.1702 -150.3527 -17.5358 -7.3641 -8.8695

JOB |

Energies

Energy Value Units
SCF Done: -1473.86518672 Eh
Zero-point correction 0.327864 Eh
Thermal correction to Energy 0.348716 Eh
Thermal correction to Enthalpy 0.349660 Eh
Thermal correction to Gibbs Free Energy 0.275359 Eh
Sum of electronic and zero-point Energies -1473.537323 Eh
Sum of electronic and thermal Energies -1473.516470 Eh
Sum of electronic and thermal Enthalpies -1473.515526 Eh
Sum of electronic and thermal Free Energies -1473.589828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2477 3.2502 -0.2641 3.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1608 -127.0567 -149.9883 17.4659 -6.5278 10.1731

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