GENERAL INFO

Title: 000141653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -903.863621076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8594 0.1131 -0.4651 7.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4877 -121.0083 -122.3903 6.0678 7.1989 0.0260

JOB |

Energies

Energy Value Units
SCF Done: -903.863693230 Eh
Zero-point correction 0.382639 Eh
Thermal correction to Energy 0.404959 Eh
Thermal correction to Enthalpy 0.405903 Eh
Thermal correction to Gibbs Free Energy 0.326014 Eh
Sum of electronic and zero-point Energies -903.481054 Eh
Sum of electronic and thermal Energies -903.458734 Eh
Sum of electronic and thermal Enthalpies -903.457790 Eh
Sum of electronic and thermal Free Energies -903.537680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8704 -0.1051 0.2175 7.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0141 -121.2582 -121.9436 -8.6779 1.0026 0.2294

Report data Creative Commons License
This HTML file Creative Commons License