GENERAL INFO

Title: 000118564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 3 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: -975.048324378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8789 2.1248 -0.5426 4.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1075 -128.7538 -128.7707 10.0646 -6.1084 4.6456

JOB |

Energies

Energy Value Units
SCF Done: -975.048281161 Eh
Zero-point correction 0.372878 Eh
Thermal correction to Energy 0.395307 Eh
Thermal correction to Enthalpy 0.396251 Eh
Thermal correction to Gibbs Free Energy 0.321030 Eh
Sum of electronic and zero-point Energies -974.675403 Eh
Sum of electronic and thermal Energies -974.652974 Eh
Sum of electronic and thermal Enthalpies -974.652030 Eh
Sum of electronic and thermal Free Energies -974.727251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7168 2.4549 -0.1019 4.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1296 -128.4749 -128.2284 -10.8050 -4.4166 -4.9274

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