GENERAL INFO

Title: 000122440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 Cl 1 N 6 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: -2014.73243620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5990 0.5937 0.5256 12.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.2313 -205.7510 -192.5717 -1.9534 0.9157 -3.0798

JOB |

Energies

Energy Value Units
SCF Done: -2014.73240857 Eh
Zero-point correction 0.431124 Eh
Thermal correction to Energy 0.464007 Eh
Thermal correction to Enthalpy 0.464951 Eh
Thermal correction to Gibbs Free Energy 0.359609 Eh
Sum of electronic and zero-point Energies -2014.301284 Eh
Sum of electronic and thermal Energies -2014.268402 Eh
Sum of electronic and thermal Enthalpies -2014.267458 Eh
Sum of electronic and thermal Free Energies -2014.372800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5425 1.0753 -0.9522 12.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.9512 -193.4331 -206.5995 10.5668 -3.3687 1.5701

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