GENERAL INFO

Title: 000188382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -789.514887331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6304 -1.7686 2.2712 3.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8432 -104.7046 -110.8609 -11.2897 11.7710 -1.6625

JOB |

Energies

Energy Value Units
SCF Done: -789.514801009 Eh
Zero-point correction 0.350700 Eh
Thermal correction to Energy 0.370900 Eh
Thermal correction to Enthalpy 0.371844 Eh
Thermal correction to Gibbs Free Energy 0.294692 Eh
Sum of electronic and zero-point Energies -789.164101 Eh
Sum of electronic and thermal Energies -789.143901 Eh
Sum of electronic and thermal Enthalpies -789.142957 Eh
Sum of electronic and thermal Free Energies -789.220109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6246 2.6884 -1.0381 3.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9043 -104.9914 -110.5502 15.2913 -3.6881 1.5907

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