GENERAL INFO

Title: 000288182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClN2O5
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: -1522.31065410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1957 -3.7732 4.5887 5.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1493 -162.5678 -130.1313 -2.3682 -0.1792 -8.2829

JOB |

Energies

Energy Value Units
SCF Done: -1522.31063190 Eh
Zero-point correction 0.235708 Eh
Thermal correction to Energy 0.255311 Eh
Thermal correction to Enthalpy 0.256255 Eh
Thermal correction to Gibbs Free Energy 0.183539 Eh
Sum of electronic and zero-point Energies -1522.074924 Eh
Sum of electronic and thermal Energies -1522.055321 Eh
Sum of electronic and thermal Enthalpies -1522.054377 Eh
Sum of electronic and thermal Free Energies -1522.127092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 3.7649 4.6005 5.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3281 -164.5736 -129.8480 0.0005 -0.0404 6.9445

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