GENERAL INFO

Title: 000226053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27NO
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: -792.914709886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4115 2.9521 -2.4454 4.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9241 -120.4327 -116.7977 -7.3848 2.5013 5.4757

JOB |

Energies

Energy Value Units
SCF Done: -792.914687980 Eh
Zero-point correction 0.403030 Eh
Thermal correction to Energy 0.425004 Eh
Thermal correction to Enthalpy 0.425948 Eh
Thermal correction to Gibbs Free Energy 0.346762 Eh
Sum of electronic and zero-point Energies -792.511658 Eh
Sum of electronic and thermal Energies -792.489684 Eh
Sum of electronic and thermal Enthalpies -792.488740 Eh
Sum of electronic and thermal Free Energies -792.567926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5921 2.9340 2.3543 4.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4625 -120.7813 -116.4996 7.9556 2.3686 -5.5738

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