GENERAL INFO

Title: 000093373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1396.81471980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3952 2.7308 -0.8302 5.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8610 -133.3978 -123.4453 14.6161 -16.0898 -9.5835

JOB |

Energies

Energy Value Units
SCF Done: -1396.81474536 Eh
Zero-point correction 0.304189 Eh
Thermal correction to Energy 0.326062 Eh
Thermal correction to Enthalpy 0.327006 Eh
Thermal correction to Gibbs Free Energy 0.251281 Eh
Sum of electronic and zero-point Energies -1396.510556 Eh
Sum of electronic and thermal Energies -1396.488683 Eh
Sum of electronic and thermal Enthalpies -1396.487739 Eh
Sum of electronic and thermal Free Energies -1396.563465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7030 -2.2838 -0.3601 5.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8648 -129.3673 -123.3938 14.9178 12.4383 12.6060

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