GENERAL INFO

Title: 000016598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Cl 1 N 2 O 6
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: -1562.98798997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6404 1.4025 1.3842 4.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5452 -149.0089 -147.2941 -3.8679 11.4850 8.5192

JOB |

Energies

Energy Value Units
SCF Done: -1562.98795644 Eh
Zero-point correction 0.297664 Eh
Thermal correction to Energy 0.321929 Eh
Thermal correction to Enthalpy 0.322874 Eh
Thermal correction to Gibbs Free Energy 0.240778 Eh
Sum of electronic and zero-point Energies -1562.690292 Eh
Sum of electronic and thermal Energies -1562.666027 Eh
Sum of electronic and thermal Enthalpies -1562.665083 Eh
Sum of electronic and thermal Free Energies -1562.747178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6024 -0.8479 1.8548 4.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0506 -152.3537 -142.2693 -6.7932 -8.9261 -6.2504

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