GENERAL INFO

Title: 000218056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO
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: -789.229304358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8817 -0.5960 -0.3129 1.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1385 -106.3023 -109.0711 1.3874 2.5501 0.4604

JOB |

Energies

Energy Value Units
SCF Done: -789.229366168 Eh
Zero-point correction 0.337925 Eh
Thermal correction to Energy 0.355300 Eh
Thermal correction to Enthalpy 0.356244 Eh
Thermal correction to Gibbs Free Energy 0.292844 Eh
Sum of electronic and zero-point Energies -788.891441 Eh
Sum of electronic and thermal Energies -788.874066 Eh
Sum of electronic and thermal Enthalpies -788.873122 Eh
Sum of electronic and thermal Free Energies -788.936522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8815 0.6284 -0.2384 1.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7194 -106.2258 -109.2611 1.6026 -2.7677 0.1075

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