GENERAL INFO

Title: 000114250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -827.586733509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7254 1.7559 -0.2386 3.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5717 -120.3908 -117.1240 -6.3579 1.7742 -1.5554

JOB |

Energies

Energy Value Units
SCF Done: -827.586727701 Eh
Zero-point correction 0.358819 Eh
Thermal correction to Energy 0.377097 Eh
Thermal correction to Enthalpy 0.378041 Eh
Thermal correction to Gibbs Free Energy 0.311150 Eh
Sum of electronic and zero-point Energies -827.227909 Eh
Sum of electronic and thermal Energies -827.209631 Eh
Sum of electronic and thermal Enthalpies -827.208687 Eh
Sum of electronic and thermal Free Energies -827.275577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7168 -1.7526 -0.3385 3.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1406 -120.5174 -117.1161 -6.3317 -0.6291 1.4426

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