GENERAL INFO

Title: 000063288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 Cl 1 N 2 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: -1567.28857792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2238 -0.6862 3.2464 3.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6551 -155.7182 -159.0538 2.3698 -3.4025 -1.4197

JOB |

Energies

Energy Value Units
SCF Done: -1567.28848301 Eh
Zero-point correction 0.344788 Eh
Thermal correction to Energy 0.370012 Eh
Thermal correction to Enthalpy 0.370956 Eh
Thermal correction to Gibbs Free Energy 0.287456 Eh
Sum of electronic and zero-point Energies -1566.943695 Eh
Sum of electronic and thermal Energies -1566.918471 Eh
Sum of electronic and thermal Enthalpies -1566.917527 Eh
Sum of electronic and thermal Free Energies -1567.001027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1234 -1.2620 -3.1393 3.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4618 -155.3743 -159.1105 -2.3038 -1.8296 0.8334

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