GENERAL INFO

Title: 000156840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 4
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: -938.637134788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4327 1.3992 -0.0503 2.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0832 -117.4508 -116.7541 6.8061 -3.2593 -4.3598

JOB |

Energies

Energy Value Units
SCF Done: -938.637156450 Eh
Zero-point correction 0.334401 Eh
Thermal correction to Energy 0.356828 Eh
Thermal correction to Enthalpy 0.357772 Eh
Thermal correction to Gibbs Free Energy 0.282174 Eh
Sum of electronic and zero-point Energies -938.302755 Eh
Sum of electronic and thermal Energies -938.280329 Eh
Sum of electronic and thermal Enthalpies -938.279384 Eh
Sum of electronic and thermal Free Energies -938.354982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4465 -1.3710 0.1137 2.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1145 -118.2731 -115.6743 -6.4293 4.2111 -4.4567

Report data Creative Commons License
This HTML file Creative Commons License