GENERAL INFO

Title: 000293650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190388
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: -791.709053624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3928 1.2595 1.1188 2.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7546 -107.9820 -117.0290 3.4581 -1.3429 -0.9811

JOB |

Energies

Energy Value Units
SCF Done: -791.709013179 Eh
Zero-point correction 0.380306 Eh
Thermal correction to Energy 0.400524 Eh
Thermal correction to Enthalpy 0.401468 Eh
Thermal correction to Gibbs Free Energy 0.329903 Eh
Sum of electronic and zero-point Energies -791.328707 Eh
Sum of electronic and thermal Energies -791.308489 Eh
Sum of electronic and thermal Enthalpies -791.307545 Eh
Sum of electronic and thermal Free Energies -791.379110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4397 -1.1841 1.1422 2.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9022 -107.4172 -116.8705 3.1328 1.5066 0.0835

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