GENERAL INFO

Title: 000215830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26ClNO3
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: -1478.66181642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3600 2.9266 2.4921 7.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5239 -146.0186 -150.4028 -7.1505 4.9186 1.1935

JOB |

Energies

Energy Value Units
SCF Done: -1478.66186442 Eh
Zero-point correction 0.417077 Eh
Thermal correction to Energy 0.440682 Eh
Thermal correction to Enthalpy 0.441627 Eh
Thermal correction to Gibbs Free Energy 0.361399 Eh
Sum of electronic and zero-point Energies -1478.244788 Eh
Sum of electronic and thermal Energies -1478.221182 Eh
Sum of electronic and thermal Enthalpies -1478.220238 Eh
Sum of electronic and thermal Free Energies -1478.300466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4775 3.4287 1.2391 7.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8306 -145.8385 -149.4030 -6.0538 3.6090 -0.1458

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