GENERAL INFO

Title: 000103892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -708.836753427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4736 -2.0391 0.3175 2.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6922 -99.5932 -81.5460 2.8430 -6.8399 5.4086

JOB |

Energies

Energy Value Units
SCF Done: -708.836762988 Eh
Zero-point correction 0.265337 Eh
Thermal correction to Energy 0.281745 Eh
Thermal correction to Enthalpy 0.282689 Eh
Thermal correction to Gibbs Free Energy 0.219643 Eh
Sum of electronic and zero-point Energies -708.571426 Eh
Sum of electronic and thermal Energies -708.555018 Eh
Sum of electronic and thermal Enthalpies -708.554074 Eh
Sum of electronic and thermal Free Energies -708.617120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6415 -1.9261 -0.1582 2.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3494 -100.5142 -81.5925 -1.5233 -6.1679 -5.2292

Report data Creative Commons License
This HTML file Creative Commons License