GENERAL INFO

Title: 000206554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO
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: -791.645186190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6830 1.8391 -1.1671 2.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6712 -121.5413 -109.6628 -1.5735 5.5427 -2.8838

JOB |

Energies

Energy Value Units
SCF Done: -791.645181891 Eh
Zero-point correction 0.379897 Eh
Thermal correction to Energy 0.400154 Eh
Thermal correction to Enthalpy 0.401098 Eh
Thermal correction to Gibbs Free Energy 0.329628 Eh
Sum of electronic and zero-point Energies -791.265285 Eh
Sum of electronic and thermal Energies -791.245028 Eh
Sum of electronic and thermal Enthalpies -791.244084 Eh
Sum of electronic and thermal Free Energies -791.315554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8643 -0.5386 2.0429 2.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7633 -113.8535 -117.7079 -3.3699 5.2752 -6.0958

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