GENERAL INFO

Title: 000036534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -843.657900343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9618 -0.1968 1.4910 1.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5671 -108.5822 -116.4231 -4.9227 3.9121 -1.6412

JOB |

Energies

Energy Value Units
SCF Done: -843.657836999 Eh
Zero-point correction 0.346993 Eh
Thermal correction to Energy 0.366264 Eh
Thermal correction to Enthalpy 0.367208 Eh
Thermal correction to Gibbs Free Energy 0.298614 Eh
Sum of electronic and zero-point Energies -843.310844 Eh
Sum of electronic and thermal Energies -843.291573 Eh
Sum of electronic and thermal Enthalpies -843.290629 Eh
Sum of electronic and thermal Free Energies -843.359223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9237 0.7623 1.3235 1.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3968 -109.0738 -116.5296 -5.8304 -1.8977 -1.6628

Report data Creative Commons License
This HTML file Creative Commons License