GENERAL INFO

Title: 000031672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -789.289818570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2846 -1.6636 1.9364 2.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2494 -109.1842 -105.0356 2.8676 -6.8818 -3.5401

JOB |

Energies

Energy Value Units
SCF Done: -789.289865567 Eh
Zero-point correction 0.337174 Eh
Thermal correction to Energy 0.356003 Eh
Thermal correction to Enthalpy 0.356948 Eh
Thermal correction to Gibbs Free Energy 0.287638 Eh
Sum of electronic and zero-point Energies -788.952691 Eh
Sum of electronic and thermal Energies -788.933862 Eh
Sum of electronic and thermal Enthalpies -788.932918 Eh
Sum of electronic and thermal Free Energies -789.002228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2921 -1.9130 -1.6850 2.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7876 -108.4542 -106.0977 -3.4968 -6.0885 3.8514

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