GENERAL INFO

Title: 000200691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 2 O 1
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: -809.335329336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5615 4.6217 -0.1278 17.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
2.2386 -104.5468 -112.9724 -5.1973 10.7249 0.8728

JOB |

Energies

Energy Value Units
SCF Done: -809.335340760 Eh
Zero-point correction 0.405551 Eh
Thermal correction to Energy 0.427278 Eh
Thermal correction to Enthalpy 0.428222 Eh
Thermal correction to Gibbs Free Energy 0.350317 Eh
Sum of electronic and zero-point Energies -808.929790 Eh
Sum of electronic and thermal Energies -808.908063 Eh
Sum of electronic and thermal Enthalpies -808.907118 Eh
Sum of electronic and thermal Free Energies -808.985023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.3358 -5.4559 -1.2538 19.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
14.7922 -103.2278 -111.8769 -11.2913 -17.0725 0.3134

Report data Creative Commons License
This HTML file Creative Commons License