GENERAL INFO

Title: 000043998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Cl 1 N 1 O 2
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: -1437.98730950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4382 2.0967 1.0830 3.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2766 -147.6038 -144.8127 -8.7190 5.7898 1.9619

JOB |

Energies

Energy Value Units
SCF Done: -1437.98729492 Eh
Zero-point correction 0.348252 Eh
Thermal correction to Energy 0.371332 Eh
Thermal correction to Enthalpy 0.372276 Eh
Thermal correction to Gibbs Free Energy 0.293744 Eh
Sum of electronic and zero-point Energies -1437.639043 Eh
Sum of electronic and thermal Energies -1437.615963 Eh
Sum of electronic and thermal Enthalpies -1437.615019 Eh
Sum of electronic and thermal Free Energies -1437.693551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8594 2.4864 1.3700 3.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5852 -144.2450 -144.4463 -8.2771 4.7164 0.5293

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