GENERAL INFO

Title: 000188536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 3 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: -899.898897870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2577 -0.7173 1.2124 5.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2923 -124.8644 -126.8968 -10.8918 0.2355 -1.5359

JOB |

Energies

Energy Value Units
SCF Done: -899.898821371 Eh
Zero-point correction 0.371297 Eh
Thermal correction to Energy 0.391712 Eh
Thermal correction to Enthalpy 0.392656 Eh
Thermal correction to Gibbs Free Energy 0.323911 Eh
Sum of electronic and zero-point Energies -899.527524 Eh
Sum of electronic and thermal Energies -899.507110 Eh
Sum of electronic and thermal Enthalpies -899.506165 Eh
Sum of electronic and thermal Free Energies -899.574910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1138 -1.4263 -1.2037 5.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7191 -127.1313 -127.0851 8.9060 -0.3720 1.4012

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