GENERAL INFO

Title: 000246811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H33NO
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: -796.509148366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7385 -3.7320 0.3839 4.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5328 -127.9786 -118.6588 -14.4246 1.8448 0.4064

JOB |

Energies

Energy Value Units
SCF Done: -796.509163544 Eh
Zero-point correction 0.471565 Eh
Thermal correction to Energy 0.494690 Eh
Thermal correction to Enthalpy 0.495635 Eh
Thermal correction to Gibbs Free Energy 0.414979 Eh
Sum of electronic and zero-point Energies -796.037598 Eh
Sum of electronic and thermal Energies -796.014473 Eh
Sum of electronic and thermal Enthalpies -796.013529 Eh
Sum of electronic and thermal Free Energies -796.094184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7350 3.7252 -0.4589 4.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0995 -128.0664 -118.6840 14.8719 -2.1868 0.6201

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