GENERAL INFO

Title: 000053537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 1 N 1 O 5
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: -1544.53688127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4872 3.1043 0.2265 4.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2833 -160.8380 -142.6194 -20.1055 -5.0652 1.6330

JOB |

Energies

Energy Value Units
SCF Done: -1544.53686248 Eh
Zero-point correction 0.255264 Eh
Thermal correction to Energy 0.276179 Eh
Thermal correction to Enthalpy 0.277123 Eh
Thermal correction to Gibbs Free Energy 0.202918 Eh
Sum of electronic and zero-point Energies -1544.281599 Eh
Sum of electronic and thermal Energies -1544.260684 Eh
Sum of electronic and thermal Enthalpies -1544.259740 Eh
Sum of electronic and thermal Free Energies -1544.333944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5993 2.6842 1.2993 4.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2693 -160.6276 -143.5256 -16.7507 -11.9381 -4.8509

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