GENERAL INFO

Title: 000206266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124135
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: -829.726366792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8725 -0.2075 0.6678 1.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9597 -115.9569 -125.8058 -0.0002 2.0578 -0.2734

JOB |

Energies

Energy Value Units
SCF Done: -829.726361844 Eh
Zero-point correction 0.390561 Eh
Thermal correction to Energy 0.409370 Eh
Thermal correction to Enthalpy 0.410314 Eh
Thermal correction to Gibbs Free Energy 0.342615 Eh
Sum of electronic and zero-point Energies -829.335800 Eh
Sum of electronic and thermal Energies -829.316992 Eh
Sum of electronic and thermal Enthalpies -829.316048 Eh
Sum of electronic and thermal Free Energies -829.383746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8693 0.2292 -0.6649 1.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7560 -115.9328 -125.8372 -0.0938 -1.8924 -0.0242

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