GENERAL INFO

Title: 000207812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -862.296541058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4235 0.9076 -0.3715 2.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3564 -117.8635 -108.4860 2.9799 3.5054 -4.6429

JOB |

Energies

Energy Value Units
SCF Done: -862.296490742 Eh
Zero-point correction 0.311383 Eh
Thermal correction to Energy 0.329585 Eh
Thermal correction to Enthalpy 0.330529 Eh
Thermal correction to Gibbs Free Energy 0.264352 Eh
Sum of electronic and zero-point Energies -861.985107 Eh
Sum of electronic and thermal Energies -861.966905 Eh
Sum of electronic and thermal Enthalpies -861.965961 Eh
Sum of electronic and thermal Free Energies -862.032139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4346 0.9253 -0.2207 2.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4197 -116.8686 -109.6501 1.9118 4.0970 -5.6102

Report data Creative Commons License
This HTML file Creative Commons License