GENERAL INFO

Title: 000222730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H29NO
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: -717.948910275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4718 1.3318 -1.1718 1.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7053 -108.8615 -107.2244 -3.3777 0.0488 0.5508

JOB |

Energies

Energy Value Units
SCF Done: -717.948900585 Eh
Zero-point correction 0.413374 Eh
Thermal correction to Energy 0.433160 Eh
Thermal correction to Enthalpy 0.434104 Eh
Thermal correction to Gibbs Free Energy 0.365576 Eh
Sum of electronic and zero-point Energies -717.535526 Eh
Sum of electronic and thermal Energies -717.515741 Eh
Sum of electronic and thermal Enthalpies -717.514796 Eh
Sum of electronic and thermal Free Energies -717.583325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4742 -1.6308 -0.6965 1.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8135 -109.1584 -107.0235 -3.1254 1.0764 -0.0271

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