GENERAL INFO

Title: 000293647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H29NO
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: -756.049091399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5197 1.5163 -0.2676 2.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2840 -112.0280 -113.6047 -5.1014 1.9475 -2.4182

JOB |

Energies

Energy Value Units
SCF Done: -756.048681651 Eh
Zero-point correction 0.420245 Eh
Thermal correction to Energy 0.438663 Eh
Thermal correction to Enthalpy 0.439607 Eh
Thermal correction to Gibbs Free Energy 0.375270 Eh
Sum of electronic and zero-point Energies -755.628437 Eh
Sum of electronic and thermal Energies -755.610019 Eh
Sum of electronic and thermal Enthalpies -755.609075 Eh
Sum of electronic and thermal Free Energies -755.673412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5739 0.2222 -1.4676 2.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0506 -113.8004 -112.1882 1.9991 -4.8344 -2.4173

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