GENERAL INFO

Title: 000110913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 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: -829.728121412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0755 -1.3589 1.2454 1.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1610 -113.5199 -120.9379 7.4695 -2.1047 -2.8059

JOB |

Energies

Energy Value Units
SCF Done: -829.728106913 Eh
Zero-point correction 0.388201 Eh
Thermal correction to Energy 0.407655 Eh
Thermal correction to Enthalpy 0.408599 Eh
Thermal correction to Gibbs Free Energy 0.341787 Eh
Sum of electronic and zero-point Energies -829.339906 Eh
Sum of electronic and thermal Energies -829.320452 Eh
Sum of electronic and thermal Enthalpies -829.319508 Eh
Sum of electronic and thermal Free Energies -829.386320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0342 -1.3874 1.2147 1.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6121 -112.7968 -121.0519 7.2921 -1.8798 -2.7556

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