GENERAL INFO

Title: 000054002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -866.616413957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2627 -0.9423 0.3809 1.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0841 -110.4662 -137.9533 2.1501 2.0505 7.5289

JOB |

Energies

Energy Value Units
SCF Done: -866.616349492 Eh
Zero-point correction 0.370781 Eh
Thermal correction to Energy 0.391088 Eh
Thermal correction to Enthalpy 0.392032 Eh
Thermal correction to Gibbs Free Energy 0.324167 Eh
Sum of electronic and zero-point Energies -866.245569 Eh
Sum of electronic and thermal Energies -866.225262 Eh
Sum of electronic and thermal Enthalpies -866.224318 Eh
Sum of electronic and thermal Free Energies -866.292183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3217 0.8630 0.3694 1.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9319 -110.3272 -138.2157 2.1854 -2.9991 -6.4607

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