GENERAL INFO

Title: 000089656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 1 N 2 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: -1600.90522086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9275 3.0673 1.7680 4.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1003 -145.8789 -161.6825 4.3732 -6.9280 1.8031

JOB |

Energies

Energy Value Units
SCF Done: -1600.90527146 Eh
Zero-point correction 0.291231 Eh
Thermal correction to Energy 0.314910 Eh
Thermal correction to Enthalpy 0.315854 Eh
Thermal correction to Gibbs Free Energy 0.233534 Eh
Sum of electronic and zero-point Energies -1600.614040 Eh
Sum of electronic and thermal Energies -1600.590361 Eh
Sum of electronic and thermal Enthalpies -1600.589417 Eh
Sum of electronic and thermal Free Energies -1600.671737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4574 3.1842 -0.2612 4.0307

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8706 -148.0671 -156.9045 2.0139 -13.9624 1.9379

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