GENERAL INFO

Title: 000030014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -1303.03357312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9390 4.2874 -1.1696 4.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0325 -125.3888 -129.7621 13.3802 -6.7229 0.4660

JOB |

Energies

Energy Value Units
SCF Done: -1303.03346777 Eh
Zero-point correction 0.339136 Eh
Thermal correction to Energy 0.358296 Eh
Thermal correction to Enthalpy 0.359240 Eh
Thermal correction to Gibbs Free Energy 0.289135 Eh
Sum of electronic and zero-point Energies -1302.694332 Eh
Sum of electronic and thermal Energies -1302.675172 Eh
Sum of electronic and thermal Enthalpies -1302.674228 Eh
Sum of electronic and thermal Free Energies -1302.744333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1055 -4.2910 0.9987 4.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6100 -123.6788 -128.7348 15.6151 0.3626 -0.8499

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