GENERAL INFO

Title: 000096462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 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: -750.299970855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9720 -0.6228 -0.0068 1.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6611 -115.2478 -103.5015 3.6758 -0.0500 -0.1010

JOB |

Energies

Energy Value Units
SCF Done: -750.299976137 Eh
Zero-point correction 0.323108 Eh
Thermal correction to Energy 0.341927 Eh
Thermal correction to Enthalpy 0.342871 Eh
Thermal correction to Gibbs Free Energy 0.271377 Eh
Sum of electronic and zero-point Energies -749.976869 Eh
Sum of electronic and thermal Energies -749.958049 Eh
Sum of electronic and thermal Enthalpies -749.957105 Eh
Sum of electronic and thermal Free Energies -750.028599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9689 -0.6276 -0.0002 1.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2621 -115.2890 -103.5009 -3.7434 -0.0437 -0.0001

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