GENERAL INFO

Title: 000041801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27193
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: -829.711127388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8825 0.6154 0.6897 1.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7722 -123.0798 -120.4144 -6.8523 3.1701 1.9058

JOB |

Energies

Energy Value Units
SCF Done: -829.711208751 Eh
Zero-point correction 0.389372 Eh
Thermal correction to Energy 0.408090 Eh
Thermal correction to Enthalpy 0.409034 Eh
Thermal correction to Gibbs Free Energy 0.342835 Eh
Sum of electronic and zero-point Energies -829.321836 Eh
Sum of electronic and thermal Energies -829.303119 Eh
Sum of electronic and thermal Enthalpies -829.302175 Eh
Sum of electronic and thermal Free Energies -829.368374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8856 0.7298 0.5622 1.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6444 -122.2569 -121.1876 -6.1254 4.4165 2.2766

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