GENERAL INFO

Title: 000262137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO2
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: -866.823540479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7818 0.8659 -0.0060 1.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7323 -122.8823 -116.7776 -2.1289 8.1181 -8.9127

JOB |

Energies

Energy Value Units
SCF Done: -866.823546813 Eh
Zero-point correction 0.389230 Eh
Thermal correction to Energy 0.408320 Eh
Thermal correction to Enthalpy 0.409264 Eh
Thermal correction to Gibbs Free Energy 0.339621 Eh
Sum of electronic and zero-point Energies -866.434316 Eh
Sum of electronic and thermal Energies -866.415227 Eh
Sum of electronic and thermal Enthalpies -866.414283 Eh
Sum of electronic and thermal Free Energies -866.483926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7989 -0.8484 0.0551 1.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2156 -124.1984 -115.8120 1.5920 -8.3901 -8.1920

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