GENERAL INFO

Title: 000048360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 Cl 1 N 1 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: -1210.80855829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8040 -1.4007 -0.5228 2.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3650 -128.9392 -110.6133 10.5411 2.9438 -0.6371

JOB |

Energies

Energy Value Units
SCF Done: -1210.80854724 Eh
Zero-point correction 0.336014 Eh
Thermal correction to Energy 0.356543 Eh
Thermal correction to Enthalpy 0.357487 Eh
Thermal correction to Gibbs Free Energy 0.279000 Eh
Sum of electronic and zero-point Energies -1210.472533 Eh
Sum of electronic and thermal Energies -1210.452005 Eh
Sum of electronic and thermal Enthalpies -1210.451060 Eh
Sum of electronic and thermal Free Energies -1210.529547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1380 0.8341 -0.4719 2.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2630 -120.0261 -110.6478 15.1544 -1.9968 -1.0776

Report data Creative Commons License
This HTML file Creative Commons License