GENERAL INFO

Title: 000020989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 Cl 1 N 2 O 2
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: -1381.52161509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7629 3.5735 0.8155 6.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7750 -147.2753 -142.4857 -4.8276 1.3186 -4.9266

JOB |

Energies

Energy Value Units
SCF Done: -1381.52156139 Eh
Zero-point correction 0.393616 Eh
Thermal correction to Energy 0.417059 Eh
Thermal correction to Enthalpy 0.418003 Eh
Thermal correction to Gibbs Free Energy 0.337914 Eh
Sum of electronic and zero-point Energies -1381.127945 Eh
Sum of electronic and thermal Energies -1381.104502 Eh
Sum of electronic and thermal Enthalpies -1381.103558 Eh
Sum of electronic and thermal Free Energies -1381.183647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7146 -3.7246 -0.1370 6.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1354 -147.5659 -140.4946 -2.6859 -2.3359 2.8984

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