GENERAL INFO

Title: 000051286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1513.14794150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3338 -1.5767 -0.3222 3.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7434 -144.9940 -152.7533 -2.1061 -8.7243 10.5451

JOB |

Energies

Energy Value Units
SCF Done: -1513.14798581 Eh
Zero-point correction 0.354309 Eh
Thermal correction to Energy 0.377230 Eh
Thermal correction to Enthalpy 0.378174 Eh
Thermal correction to Gibbs Free Energy 0.300026 Eh
Sum of electronic and zero-point Energies -1512.793677 Eh
Sum of electronic and thermal Energies -1512.770756 Eh
Sum of electronic and thermal Enthalpies -1512.769811 Eh
Sum of electronic and thermal Free Energies -1512.847959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9086 2.2789 0.2104 3.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1457 -143.9976 -154.6664 2.5047 10.7042 7.4078

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