GENERAL INFO

Title: 000046558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -766.715070435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1344 3.7613 0.4556 12.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
1.2207 -79.5335 -96.9433 8.9897 1.8476 -2.6481

JOB |

Energies

Energy Value Units
SCF Done: -766.715065200 Eh
Zero-point correction 0.326200 Eh
Thermal correction to Energy 0.344921 Eh
Thermal correction to Enthalpy 0.345865 Eh
Thermal correction to Gibbs Free Energy 0.277423 Eh
Sum of electronic and zero-point Energies -766.388865 Eh
Sum of electronic and thermal Energies -766.370144 Eh
Sum of electronic and thermal Enthalpies -766.369200 Eh
Sum of electronic and thermal Free Energies -766.437642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2688 -3.4921 0.4119 11.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.9948 -79.8785 -97.0152 8.8876 -1.3153 2.5502

Report data Creative Commons License
This HTML file Creative Commons License