GENERAL INFO

Title: 000182776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -863.521148301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9404 -4.0727 -1.5159 4.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5439 -105.3406 -115.7189 1.6169 6.4449 -7.8182

JOB |

Energies

Energy Value Units
SCF Done: -863.521141229 Eh
Zero-point correction 0.332929 Eh
Thermal correction to Energy 0.353741 Eh
Thermal correction to Enthalpy 0.354685 Eh
Thermal correction to Gibbs Free Energy 0.281261 Eh
Sum of electronic and zero-point Energies -863.188213 Eh
Sum of electronic and thermal Energies -863.167400 Eh
Sum of electronic and thermal Enthalpies -863.166456 Eh
Sum of electronic and thermal Free Energies -863.239880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8170 4.0593 1.6201 4.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2638 -105.5565 -115.7461 -1.0499 -6.2299 -7.8808

Report data Creative Commons License
This HTML file Creative Commons License