GENERAL INFO

Title: 000218964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27NO2
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: -868.021214253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0963 -1.4925 -1.5322 2.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3092 -120.1915 -128.2136 -2.0912 -5.1464 -7.0315

JOB |

Energies

Energy Value Units
SCF Done: -868.021075623 Eh
Zero-point correction 0.407085 Eh
Thermal correction to Energy 0.428313 Eh
Thermal correction to Enthalpy 0.429257 Eh
Thermal correction to Gibbs Free Energy 0.356722 Eh
Sum of electronic and zero-point Energies -867.613991 Eh
Sum of electronic and thermal Energies -867.592763 Eh
Sum of electronic and thermal Enthalpies -867.591819 Eh
Sum of electronic and thermal Free Energies -867.664354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4201 -2.1337 1.0231 2.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1871 -133.7450 -116.3963 -1.1600 -0.8612 3.3888

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