GENERAL INFO

Title: 000043576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29243
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: -1473.85453571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8097 3.2410 -0.1900 4.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1475 -156.0491 -138.4035 -12.5543 12.1762 3.9606

JOB |

Energies

Energy Value Units
SCF Done: -1473.85450548 Eh
Zero-point correction 0.323701 Eh
Thermal correction to Energy 0.346888 Eh
Thermal correction to Enthalpy 0.347832 Eh
Thermal correction to Gibbs Free Energy 0.268436 Eh
Sum of electronic and zero-point Energies -1473.530804 Eh
Sum of electronic and thermal Energies -1473.507618 Eh
Sum of electronic and thermal Enthalpies -1473.506674 Eh
Sum of electronic and thermal Free Energies -1473.586070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2231 -3.6244 -0.5985 4.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1351 -152.9170 -138.5248 16.7488 -9.4845 -0.3206

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