GENERAL INFO

Title: 000154661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -805.516328367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5058 -6.3111 -0.4304 6.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6589 -126.9390 -106.1169 9.1595 7.7164 -1.2620

JOB |

Energies

Energy Value Units
SCF Done: -805.516352107 Eh
Zero-point correction 0.340197 Eh
Thermal correction to Energy 0.359199 Eh
Thermal correction to Enthalpy 0.360143 Eh
Thermal correction to Gibbs Free Energy 0.290570 Eh
Sum of electronic and zero-point Energies -805.176155 Eh
Sum of electronic and thermal Energies -805.157153 Eh
Sum of electronic and thermal Enthalpies -805.156209 Eh
Sum of electronic and thermal Free Energies -805.225782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5182 5.8194 -0.2592 6.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7382 -119.6408 -105.4086 -10.7946 -5.7642 3.0509

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