GENERAL INFO

Title: 000071242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 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: -883.802027919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0599 -1.7245 -3.2754 3.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9269 -137.5832 -127.1012 -9.4018 -6.3334 -15.1276

JOB |

Energies

Energy Value Units
SCF Done: -883.802014235 Eh
Zero-point correction 0.379460 Eh
Thermal correction to Energy 0.401362 Eh
Thermal correction to Enthalpy 0.402306 Eh
Thermal correction to Gibbs Free Energy 0.321591 Eh
Sum of electronic and zero-point Energies -883.422554 Eh
Sum of electronic and thermal Energies -883.400652 Eh
Sum of electronic and thermal Enthalpies -883.399708 Eh
Sum of electronic and thermal Free Energies -883.480423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0983 -1.8307 -3.2161 3.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7808 -139.0379 -125.9441 -9.0762 -5.4107 -15.1440

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