GENERAL INFO

Title: 000071698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46267
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: -843.623602129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3334 2.3117 0.4450 2.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3655 -108.3854 -114.5159 -12.8279 -0.5725 -9.3542

JOB |

Energies

Energy Value Units
SCF Done: -843.623680234 Eh
Zero-point correction 0.345196 Eh
Thermal correction to Energy 0.365519 Eh
Thermal correction to Enthalpy 0.366463 Eh
Thermal correction to Gibbs Free Energy 0.294071 Eh
Sum of electronic and zero-point Energies -843.278484 Eh
Sum of electronic and thermal Energies -843.258161 Eh
Sum of electronic and thermal Enthalpies -843.257217 Eh
Sum of electronic and thermal Free Energies -843.329609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9738 2.4215 0.7124 2.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5302 -110.3451 -116.5497 -9.2428 -5.9489 -7.1911

Report data Creative Commons License
This HTML file Creative Commons License