GENERAL INFO

Title: 000056713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36303
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: -829.771150471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3632 2.7224 0.0729 2.7475

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3460 -125.0593 -121.0425 3.1907 -0.1168 0.7600

JOB |

Energies

Energy Value Units
SCF Done: -829.771083516 Eh
Zero-point correction 0.389692 Eh
Thermal correction to Energy 0.409096 Eh
Thermal correction to Enthalpy 0.410040 Eh
Thermal correction to Gibbs Free Energy 0.339616 Eh
Sum of electronic and zero-point Energies -829.381392 Eh
Sum of electronic and thermal Energies -829.361988 Eh
Sum of electronic and thermal Enthalpies -829.361043 Eh
Sum of electronic and thermal Free Energies -829.431468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3714 2.6705 0.5312 2.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2261 -125.3492 -120.9089 3.3858 0.7111 0.0365

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