GENERAL INFO

Title: 000215146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16ClNO4
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: -1395.64205100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7576 0.0868 -1.7596 1.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4951 -129.1200 -134.4427 2.5783 -6.5113 0.3964

JOB |

Energies

Energy Value Units
SCF Done: -1395.64201788 Eh
Zero-point correction 0.286654 Eh
Thermal correction to Energy 0.305565 Eh
Thermal correction to Enthalpy 0.306509 Eh
Thermal correction to Gibbs Free Energy 0.237282 Eh
Sum of electronic and zero-point Energies -1395.355364 Eh
Sum of electronic and thermal Energies -1395.336453 Eh
Sum of electronic and thermal Enthalpies -1395.335509 Eh
Sum of electronic and thermal Free Energies -1395.404736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6951 0.3497 1.7531 1.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2149 -132.9555 -134.2986 -7.2681 -6.3673 -2.7395

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