GENERAL INFO

Title: 000085987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -824.261876622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4574 1.2212 1.2678 1.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0266 -100.3963 -112.3086 -2.6308 -15.3840 -2.1274

JOB |

Energies

Energy Value Units
SCF Done: -824.261832834 Eh
Zero-point correction 0.307759 Eh
Thermal correction to Energy 0.325309 Eh
Thermal correction to Enthalpy 0.326253 Eh
Thermal correction to Gibbs Free Energy 0.260941 Eh
Sum of electronic and zero-point Energies -823.954073 Eh
Sum of electronic and thermal Energies -823.936524 Eh
Sum of electronic and thermal Enthalpies -823.935580 Eh
Sum of electronic and thermal Free Energies -824.000892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4936 1.2945 1.1787 1.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7945 -100.8645 -112.2787 -3.4669 -14.8264 -3.2630

Report data Creative Commons License
This HTML file Creative Commons License