GENERAL INFO

Title: 000151801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99198
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: -863.438036981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0387 3.5406 2.7457 4.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7908 -116.0798 -109.3601 -18.3197 -0.4338 3.5498

JOB |

Energies

Energy Value Units
SCF Done: -863.437952197 Eh
Zero-point correction 0.334281 Eh
Thermal correction to Energy 0.353074 Eh
Thermal correction to Enthalpy 0.354018 Eh
Thermal correction to Gibbs Free Energy 0.286288 Eh
Sum of electronic and zero-point Energies -863.103671 Eh
Sum of electronic and thermal Energies -863.084878 Eh
Sum of electronic and thermal Enthalpies -863.083934 Eh
Sum of electronic and thermal Free Energies -863.151664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3409 3.6873 2.5227 4.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4783 -119.4642 -109.7719 -16.8446 0.5386 4.2152

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