GENERAL INFO

Title: 000289495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClNO5
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: -1468.30709382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3378 0.4192 -1.6329 4.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3929 -133.4420 -127.8150 5.1922 -21.2891 -3.4119

JOB |

Energies

Energy Value Units
SCF Done: -1468.30705312 Eh
Zero-point correction 0.242495 Eh
Thermal correction to Energy 0.262876 Eh
Thermal correction to Enthalpy 0.263820 Eh
Thermal correction to Gibbs Free Energy 0.189397 Eh
Sum of electronic and zero-point Energies -1468.064558 Eh
Sum of electronic and thermal Energies -1468.044177 Eh
Sum of electronic and thermal Enthalpies -1468.043233 Eh
Sum of electronic and thermal Free Energies -1468.117656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4436 -1.3845 -0.0042 4.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7207 -123.0463 -134.8611 -17.0798 -0.3308 0.1318

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