GENERAL INFO

Title: 000293646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190404
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: -829.735353464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5790 1.9991 0.9349 2.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7748 -111.8396 -122.5478 4.6314 -0.3885 -0.0163

JOB |

Energies

Energy Value Units
SCF Done: -829.735282873 Eh
Zero-point correction 0.384952 Eh
Thermal correction to Energy 0.406009 Eh
Thermal correction to Enthalpy 0.406953 Eh
Thermal correction to Gibbs Free Energy 0.333008 Eh
Sum of electronic and zero-point Energies -829.350331 Eh
Sum of electronic and thermal Energies -829.329274 Eh
Sum of electronic and thermal Enthalpies -829.328329 Eh
Sum of electronic and thermal Free Energies -829.402274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2983 -1.9740 1.1051 2.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1386 -110.9423 -122.4445 2.8901 0.3168 -0.7829

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