GENERAL INFO

Title: 000212316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5ClN2O3
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: -1026.10484081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6250 -4.7479 0.9531 6.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5486 -70.1126 -77.2106 21.7749 -3.0177 -1.5538

JOB |

Energies

Energy Value Units
SCF Done: -1026.10485572 Eh
Zero-point correction 0.111123 Eh
Thermal correction to Energy 0.122445 Eh
Thermal correction to Enthalpy 0.123389 Eh
Thermal correction to Gibbs Free Energy 0.071829 Eh
Sum of electronic and zero-point Energies -1025.993733 Eh
Sum of electronic and thermal Energies -1025.982411 Eh
Sum of electronic and thermal Enthalpies -1025.981466 Eh
Sum of electronic and thermal Free Energies -1026.033027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0958 -4.2483 -1.3298 6.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4507 -67.6618 -76.9375 -22.7515 -4.4562 2.1552

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