GENERAL INFO

Title: 000065777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 1 N 1 O 5
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: -1586.12908465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4913 0.3342 0.1054 2.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1861 -150.6409 -160.1614 -13.1294 3.7644 6.1731

JOB |

Energies

Energy Value Units
SCF Done: -1586.12908085 Eh
Zero-point correction 0.324752 Eh
Thermal correction to Energy 0.349396 Eh
Thermal correction to Enthalpy 0.350340 Eh
Thermal correction to Gibbs Free Energy 0.263367 Eh
Sum of electronic and zero-point Energies -1585.804329 Eh
Sum of electronic and thermal Energies -1585.779685 Eh
Sum of electronic and thermal Enthalpies -1585.778741 Eh
Sum of electronic and thermal Free Energies -1585.865714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5046 0.2016 -0.1361 2.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7101 -149.9820 -159.3929 13.3485 3.5572 -6.4601

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