GENERAL INFO

Title: 000289904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25NO
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: -829.687039613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1758 -1.6241 0.3676 1.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1646 -122.7186 -115.3516 -3.7137 -0.8758 -2.5732

JOB |

Energies

Energy Value Units
SCF Done: -829.687061006 Eh
Zero-point correction 0.389304 Eh
Thermal correction to Energy 0.408338 Eh
Thermal correction to Enthalpy 0.409282 Eh
Thermal correction to Gibbs Free Energy 0.341450 Eh
Sum of electronic and zero-point Energies -829.297757 Eh
Sum of electronic and thermal Energies -829.278723 Eh
Sum of electronic and thermal Enthalpies -829.277779 Eh
Sum of electronic and thermal Free Energies -829.345611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0249 -1.6236 -0.4069 1.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0162 -121.6985 -115.1988 4.3250 -0.9319 2.1768

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