GENERAL INFO

Title: 000002162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 Cl 1 N 2 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: -1721.11105989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7582 1.1052 -3.0772 7.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5774 -166.5033 -163.1042 9.9343 -6.0556 1.4438

JOB |

Energies

Energy Value Units
SCF Done: -1721.11108173 Eh
Zero-point correction 0.420123 Eh
Thermal correction to Energy 0.450919 Eh
Thermal correction to Enthalpy 0.451863 Eh
Thermal correction to Gibbs Free Energy 0.354178 Eh
Sum of electronic and zero-point Energies -1720.690958 Eh
Sum of electronic and thermal Energies -1720.660163 Eh
Sum of electronic and thermal Enthalpies -1720.659219 Eh
Sum of electronic and thermal Free Energies -1720.756904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0033 -0.5784 2.6431 7.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3208 -171.1663 -162.3900 -6.0086 2.5363 -0.5630

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