GENERAL INFO

Title: 000014836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -1035.22333671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1792 -2.6634 -3.2156 5.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8419 -91.2729 -91.4035 11.5327 2.2146 -0.9624

JOB |

Energies

Energy Value Units
SCF Done: -1035.22333675 Eh
Zero-point correction 0.262102 Eh
Thermal correction to Energy 0.276791 Eh
Thermal correction to Enthalpy 0.277735 Eh
Thermal correction to Gibbs Free Energy 0.218780 Eh
Sum of electronic and zero-point Energies -1034.961234 Eh
Sum of electronic and thermal Energies -1034.946546 Eh
Sum of electronic and thermal Enthalpies -1034.945601 Eh
Sum of electronic and thermal Free Energies -1035.004557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2707 4.1038 -0.0218 5.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2496 -92.4332 -90.5201 -10.5019 7.1625 0.9872

Report data Creative Commons License
This HTML file Creative Commons License