GENERAL INFO

Title: 000276546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7ClN2O4
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: -1330.59277671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3251 -3.8176 0.0025 5.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8494 -128.5516 -106.0900 6.0111 0.0091 -0.0080

JOB |

Energies

Energy Value Units
SCF Done: -1330.59278132 Eh
Zero-point correction 0.169584 Eh
Thermal correction to Energy 0.183057 Eh
Thermal correction to Enthalpy 0.184001 Eh
Thermal correction to Gibbs Free Energy 0.128199 Eh
Sum of electronic and zero-point Energies -1330.423197 Eh
Sum of electronic and thermal Energies -1330.409725 Eh
Sum of electronic and thermal Enthalpies -1330.408781 Eh
Sum of electronic and thermal Free Energies -1330.464582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0811 -4.0769 0.0014 5.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6145 -128.8508 -106.0900 -6.4125 0.0170 0.0301

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