GENERAL INFO

Title: 000157123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 1 N 1 O 4
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: -1239.73857002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1092 1.6741 -1.5977 4.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7760 -111.7016 -103.8678 -13.8574 11.3208 -7.6100

JOB |

Energies

Energy Value Units
SCF Done: -1239.73858179 Eh
Zero-point correction 0.191911 Eh
Thermal correction to Energy 0.208536 Eh
Thermal correction to Enthalpy 0.209480 Eh
Thermal correction to Gibbs Free Energy 0.143600 Eh
Sum of electronic and zero-point Energies -1239.546671 Eh
Sum of electronic and thermal Energies -1239.530046 Eh
Sum of electronic and thermal Enthalpies -1239.529102 Eh
Sum of electronic and thermal Free Energies -1239.594982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3285 1.5026 -1.1160 4.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3947 -104.2802 -107.6474 -15.0531 6.4265 -9.5057

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