GENERAL INFO

Title: 000035380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1625.38961593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3015 -5.1091 -0.7260 5.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5904 -160.3127 -145.0075 -8.1550 -3.8494 6.8181

JOB |

Energies

Energy Value Units
SCF Done: -1625.38963760 Eh
Zero-point correction 0.354150 Eh
Thermal correction to Energy 0.380339 Eh
Thermal correction to Enthalpy 0.381283 Eh
Thermal correction to Gibbs Free Energy 0.293305 Eh
Sum of electronic and zero-point Energies -1625.035488 Eh
Sum of electronic and thermal Energies -1625.009299 Eh
Sum of electronic and thermal Enthalpies -1625.008355 Eh
Sum of electronic and thermal Free Energies -1625.096333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2164 4.7491 1.6406 5.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4554 -158.7455 -144.5834 6.5639 5.8911 3.9378

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