GENERAL INFO

Title: 000068720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1472.92046723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1414 3.8857 -0.0290 4.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3836 -143.3862 -149.3310 -2.1125 -8.4611 5.7781

JOB |

Energies

Energy Value Units
SCF Done: -1472.92038550 Eh
Zero-point correction 0.315379 Eh
Thermal correction to Energy 0.338135 Eh
Thermal correction to Enthalpy 0.339079 Eh
Thermal correction to Gibbs Free Energy 0.260266 Eh
Sum of electronic and zero-point Energies -1472.605006 Eh
Sum of electronic and thermal Energies -1472.582251 Eh
Sum of electronic and thermal Enthalpies -1472.581307 Eh
Sum of electronic and thermal Free Energies -1472.660120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4976 2.1101 -0.5299 4.9962

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5133 -135.8453 -149.9790 12.8164 -1.9721 -7.5090

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