GENERAL INFO

Title: 000209590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 Cl 1 N 2 O 1
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: -1190.99729225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1452 0.2095 0.3911 6.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3769 -131.1747 -110.8944 7.6413 -1.5667 -3.2740

JOB |

Energies

Energy Value Units
SCF Done: -1190.99730752 Eh
Zero-point correction 0.348925 Eh
Thermal correction to Energy 0.369624 Eh
Thermal correction to Enthalpy 0.370569 Eh
Thermal correction to Gibbs Free Energy 0.296676 Eh
Sum of electronic and zero-point Energies -1190.648382 Eh
Sum of electronic and thermal Energies -1190.627683 Eh
Sum of electronic and thermal Enthalpies -1190.626739 Eh
Sum of electronic and thermal Free Energies -1190.700632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1111 -0.3712 -0.6862 6.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6773 -126.3204 -114.8606 -7.7217 -1.3551 -8.4477

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