GENERAL INFO

Title: 000031010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Cl 2 N 8 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: -2506.29369323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3803 -0.6095 0.6940 2.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0145 -218.4359 -211.9032 34.2837 -11.2213 16.0896

JOB |

Energies

Energy Value Units
SCF Done: -2506.29374264 Eh
Zero-point correction 0.399579 Eh
Thermal correction to Energy 0.433502 Eh
Thermal correction to Enthalpy 0.434446 Eh
Thermal correction to Gibbs Free Energy 0.327145 Eh
Sum of electronic and zero-point Energies -2505.894163 Eh
Sum of electronic and thermal Energies -2505.860241 Eh
Sum of electronic and thermal Enthalpies -2505.859296 Eh
Sum of electronic and thermal Free Energies -2505.966597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3406 -0.1286 -1.0134 2.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.7694 -200.2818 -227.0158 -21.1938 -30.1590 -7.0133

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