GENERAL INFO

Title: 000034475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21263
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: -1586.06914570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3716 2.0830 -1.3598 5.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2168 -145.5686 -141.1968 3.7264 -8.2709 6.5248

JOB |

Energies

Energy Value Units
SCF Done: -1586.06915815 Eh
Zero-point correction 0.323419 Eh
Thermal correction to Energy 0.349136 Eh
Thermal correction to Enthalpy 0.350080 Eh
Thermal correction to Gibbs Free Energy 0.264154 Eh
Sum of electronic and zero-point Energies -1585.745739 Eh
Sum of electronic and thermal Energies -1585.720022 Eh
Sum of electronic and thermal Enthalpies -1585.719078 Eh
Sum of electronic and thermal Free Energies -1585.805004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1096 2.8549 -0.5076 5.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3199 -147.3922 -139.7269 5.1149 -8.1970 4.5371

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