GENERAL INFO

Title: 000192210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1 O 3
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: -901.541902906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1603 -2.0234 -0.6751 2.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4522 -119.1612 -115.4686 2.2156 -15.1434 -11.9864

JOB |

Energies

Energy Value Units
SCF Done: -901.541934975 Eh
Zero-point correction 0.339812 Eh
Thermal correction to Energy 0.359886 Eh
Thermal correction to Enthalpy 0.360830 Eh
Thermal correction to Gibbs Free Energy 0.289351 Eh
Sum of electronic and zero-point Energies -901.202123 Eh
Sum of electronic and thermal Energies -901.182049 Eh
Sum of electronic and thermal Enthalpies -901.181105 Eh
Sum of electronic and thermal Free Energies -901.252584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2213 1.6416 -1.3530 2.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7129 -110.4247 -128.9849 10.1204 6.7613 8.0822

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