GENERAL INFO

Title: 000152714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1510.09224616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3974 0.0103 -1.5724 2.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7870 -158.5521 -139.8795 14.1376 -3.5638 4.3060

JOB |

Energies

Energy Value Units
SCF Done: -1510.09222347 Eh
Zero-point correction 0.315658 Eh
Thermal correction to Energy 0.338837 Eh
Thermal correction to Enthalpy 0.339781 Eh
Thermal correction to Gibbs Free Energy 0.259489 Eh
Sum of electronic and zero-point Energies -1509.776565 Eh
Sum of electronic and thermal Energies -1509.753386 Eh
Sum of electronic and thermal Enthalpies -1509.752442 Eh
Sum of electronic and thermal Free Energies -1509.832735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3813 -0.3657 1.5541 2.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9902 -160.5735 -139.2401 -12.8248 1.5513 1.0733

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