GENERAL INFO

Title: 000099785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 O 1
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: -676.309971830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4011 -0.2581 -1.0568 1.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4365 -97.5651 -94.4185 -0.7320 -1.3430 0.3686

JOB |

Energies

Energy Value Units
SCF Done: -676.309941417 Eh
Zero-point correction 0.340202 Eh
Thermal correction to Energy 0.358628 Eh
Thermal correction to Enthalpy 0.359572 Eh
Thermal correction to Gibbs Free Energy 0.291077 Eh
Sum of electronic and zero-point Energies -675.969739 Eh
Sum of electronic and thermal Energies -675.951313 Eh
Sum of electronic and thermal Enthalpies -675.950369 Eh
Sum of electronic and thermal Free Energies -676.018865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4634 -0.8446 -0.6454 1.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5132 -95.7366 -96.0939 -1.3872 -0.3761 1.6273

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