GENERAL INFO

Title: 000272007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19ClN2O3
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: -1567.26709509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8353 0.7345 -0.5480 2.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1509 -173.6832 -152.2033 -1.0985 -5.3517 1.8629

JOB |

Energies

Energy Value Units
SCF Done: -1567.26715945 Eh
Zero-point correction 0.350100 Eh
Thermal correction to Energy 0.372409 Eh
Thermal correction to Enthalpy 0.373353 Eh
Thermal correction to Gibbs Free Energy 0.295639 Eh
Sum of electronic and zero-point Energies -1566.917060 Eh
Sum of electronic and thermal Energies -1566.894751 Eh
Sum of electronic and thermal Enthalpies -1566.893807 Eh
Sum of electronic and thermal Free Energies -1566.971520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8203 -0.7483 -0.5781 2.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5224 -173.2133 -152.4540 -2.3079 4.8619 -4.0374

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