GENERAL INFO

Title: 000277830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClNO4
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: -1162.52758518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3349 4.4011 1.4634 5.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0287 -82.2718 -96.2306 -1.9405 -1.5083 -6.3613

JOB |

Energies

Energy Value Units
SCF Done: -1162.52761896 Eh
Zero-point correction 0.157514 Eh
Thermal correction to Energy 0.172042 Eh
Thermal correction to Enthalpy 0.172986 Eh
Thermal correction to Gibbs Free Energy 0.114619 Eh
Sum of electronic and zero-point Energies -1162.370105 Eh
Sum of electronic and thermal Energies -1162.355577 Eh
Sum of electronic and thermal Enthalpies -1162.354633 Eh
Sum of electronic and thermal Free Energies -1162.413000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5511 3.1684 1.3701 5.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7800 -83.1157 -96.5254 -3.9947 0.6454 -6.3685

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