GENERAL INFO

Title: 000201605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 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: -917.602616191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4126 1.7106 0.4969 2.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2551 -118.5080 -121.3524 22.3945 5.8412 -0.9385

JOB |

Energies

Energy Value Units
SCF Done: -917.602613169 Eh
Zero-point correction 0.326307 Eh
Thermal correction to Energy 0.347011 Eh
Thermal correction to Enthalpy 0.347956 Eh
Thermal correction to Gibbs Free Energy 0.274394 Eh
Sum of electronic and zero-point Energies -917.276307 Eh
Sum of electronic and thermal Energies -917.255602 Eh
Sum of electronic and thermal Enthalpies -917.254657 Eh
Sum of electronic and thermal Free Energies -917.328219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4289 1.7563 0.0889 2.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8776 -118.4083 -121.3867 23.0975 1.6154 -2.9394

Report data Creative Commons License
This HTML file Creative Commons License