GENERAL INFO

Title: 000202383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121287
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: -863.452264619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4044 1.8274 0.2265 1.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4629 -110.5644 -114.5835 11.6030 3.8815 -0.6400

JOB |

Energies

Energy Value Units
SCF Done: -863.452244267 Eh
Zero-point correction 0.337699 Eh
Thermal correction to Energy 0.355167 Eh
Thermal correction to Enthalpy 0.356111 Eh
Thermal correction to Gibbs Free Energy 0.290760 Eh
Sum of electronic and zero-point Energies -863.114545 Eh
Sum of electronic and thermal Energies -863.097077 Eh
Sum of electronic and thermal Enthalpies -863.096133 Eh
Sum of electronic and thermal Free Energies -863.161484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3940 1.8414 0.0884 1.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4081 -110.9798 -114.4877 11.9885 2.9300 -1.0321

Report data Creative Commons License
This HTML file Creative Commons License