GENERAL INFO

Title: 000132835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 2 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: -2045.49528497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8354 1.1996 3.8229 4.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1167 -177.2604 -175.4402 -10.3405 -16.9748 12.0318

JOB |

Energies

Energy Value Units
SCF Done: -2045.49538240 Eh
Zero-point correction 0.315985 Eh
Thermal correction to Energy 0.341716 Eh
Thermal correction to Enthalpy 0.342660 Eh
Thermal correction to Gibbs Free Energy 0.256959 Eh
Sum of electronic and zero-point Energies -2045.179398 Eh
Sum of electronic and thermal Energies -2045.153667 Eh
Sum of electronic and thermal Enthalpies -2045.152722 Eh
Sum of electronic and thermal Free Energies -2045.238424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0213 2.6406 -2.9561 4.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5778 -185.1912 -168.0361 -6.8556 14.7120 -6.4460

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