GENERAL INFO

Title: 000124177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 Cl 1 N 5 O 6
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: -1995.47845832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5380 -7.9941 -3.4807 9.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3376 -203.4934 -203.3819 -59.6624 20.7268 1.2674

JOB |

Energies

Energy Value Units
SCF Done: -1995.47845508 Eh
Zero-point correction 0.392650 Eh
Thermal correction to Energy 0.424382 Eh
Thermal correction to Enthalpy 0.425326 Eh
Thermal correction to Gibbs Free Energy 0.321654 Eh
Sum of electronic and zero-point Energies -1995.085806 Eh
Sum of electronic and thermal Energies -1995.054073 Eh
Sum of electronic and thermal Enthalpies -1995.053129 Eh
Sum of electronic and thermal Free Energies -1995.156801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6342 -7.6060 4.1815 9.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2708 -202.8592 -203.1336 61.3306 15.5827 -1.3169

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