GENERAL INFO

Title: 000285815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22ClNO4
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: -1551.46649228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8624 4.4087 2.9416 5.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8259 -155.9961 -136.4525 -11.7555 -0.3318 12.1328

JOB |

Energies

Energy Value Units
SCF Done: -1551.46645546 Eh
Zero-point correction 0.372009 Eh
Thermal correction to Energy 0.398455 Eh
Thermal correction to Enthalpy 0.399399 Eh
Thermal correction to Gibbs Free Energy 0.311944 Eh
Sum of electronic and zero-point Energies -1551.094446 Eh
Sum of electronic and thermal Energies -1551.068001 Eh
Sum of electronic and thermal Enthalpies -1551.067056 Eh
Sum of electronic and thermal Free Energies -1551.154511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5949 -3.1394 -2.4606 5.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1720 -162.7933 -139.6907 2.2054 8.5960 12.8714

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