GENERAL INFO

Title: 000110019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 Cl 1 N 5 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: -1997.44347032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1150 -3.7257 -1.3019 10.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.2479 -194.4213 -196.8975 22.8734 -8.0805 -11.2473

JOB |

Energies

Energy Value Units
SCF Done: -1997.44342053 Eh
Zero-point correction 0.420965 Eh
Thermal correction to Energy 0.452966 Eh
Thermal correction to Enthalpy 0.453910 Eh
Thermal correction to Gibbs Free Energy 0.352410 Eh
Sum of electronic and zero-point Energies -1997.022456 Eh
Sum of electronic and thermal Energies -1996.990455 Eh
Sum of electronic and thermal Enthalpies -1996.989510 Eh
Sum of electronic and thermal Free Energies -1997.091011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3923 2.9958 -0.9561 10.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3382 -190.6112 -196.7020 17.5606 9.8600 10.8975

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