GENERAL INFO

Title: 000134410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -1251.30894056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2890 1.1318 1.0747 2.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1187 -118.3591 -126.6975 -12.1246 -11.7371 7.1387

JOB |

Energies

Energy Value Units
SCF Done: -1251.30894316 Eh
Zero-point correction 0.384030 Eh
Thermal correction to Energy 0.407806 Eh
Thermal correction to Enthalpy 0.408750 Eh
Thermal correction to Gibbs Free Energy 0.324703 Eh
Sum of electronic and zero-point Energies -1250.924913 Eh
Sum of electronic and thermal Energies -1250.901137 Eh
Sum of electronic and thermal Enthalpies -1250.900193 Eh
Sum of electronic and thermal Free Energies -1250.984240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2823 -1.1841 1.0315 2.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6669 -118.6562 -126.9287 -13.3307 11.4771 -6.6902

Report data Creative Commons License
This HTML file Creative Commons License