GENERAL INFO

Title: 000059475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -805.891330872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4601 1.7869 -0.8227 12.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.0781 -79.2631 -103.9202 -7.5057 0.2235 -2.2389

JOB |

Energies

Energy Value Units
SCF Done: -805.891341146 Eh
Zero-point correction 0.350240 Eh
Thermal correction to Energy 0.370849 Eh
Thermal correction to Enthalpy 0.371793 Eh
Thermal correction to Gibbs Free Energy 0.300361 Eh
Sum of electronic and zero-point Energies -805.541101 Eh
Sum of electronic and thermal Energies -805.520493 Eh
Sum of electronic and thermal Enthalpies -805.519548 Eh
Sum of electronic and thermal Free Energies -805.590980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3572 -2.6933 0.0405 12.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.7981 -79.0467 -104.2447 -3.7444 -0.0765 -0.0390

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