GENERAL INFO

Title: 000004149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 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: -958.955772223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0935 -1.9689 2.6183 3.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8506 -125.0886 -133.1405 8.8244 -19.5001 0.5367

JOB |

Energies

Energy Value Units
SCF Done: -958.955815990 Eh
Zero-point correction 0.385146 Eh
Thermal correction to Energy 0.407578 Eh
Thermal correction to Enthalpy 0.408522 Eh
Thermal correction to Gibbs Free Energy 0.329409 Eh
Sum of electronic and zero-point Energies -958.570670 Eh
Sum of electronic and thermal Energies -958.548238 Eh
Sum of electronic and thermal Enthalpies -958.547294 Eh
Sum of electronic and thermal Free Energies -958.626407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1156 -1.6939 -2.7957 3.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0414 -124.4818 -133.9671 -5.5466 -19.6309 0.8438

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