GENERAL INFO

Title: 000033864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -1508.87834250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1396 1.8463 -0.2848 3.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2705 -152.1198 -142.5904 6.5039 -18.0025 8.5123

JOB |

Energies

Energy Value Units
SCF Done: -1508.87836165 Eh
Zero-point correction 0.294573 Eh
Thermal correction to Energy 0.316698 Eh
Thermal correction to Enthalpy 0.317642 Eh
Thermal correction to Gibbs Free Energy 0.236299 Eh
Sum of electronic and zero-point Energies -1508.583789 Eh
Sum of electronic and thermal Energies -1508.561664 Eh
Sum of electronic and thermal Enthalpies -1508.560720 Eh
Sum of electronic and thermal Free Energies -1508.642062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2995 1.5681 -0.0630 3.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9721 -152.0066 -140.3485 10.7433 -19.0889 6.1396

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