GENERAL INFO

Title: 000277329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173817
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: -717.970796491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9029 3.7610 0.4983 3.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6556 -112.9350 -105.7045 14.0968 1.1329 -2.7200

JOB |

Energies

Energy Value Units
SCF Done: -717.970608858 Eh
Zero-point correction 0.410486 Eh
Thermal correction to Energy 0.432336 Eh
Thermal correction to Enthalpy 0.433280 Eh
Thermal correction to Gibbs Free Energy 0.353755 Eh
Sum of electronic and zero-point Energies -717.560123 Eh
Sum of electronic and thermal Energies -717.538273 Eh
Sum of electronic and thermal Enthalpies -717.537329 Eh
Sum of electronic and thermal Free Energies -717.616854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9168 3.7886 -0.1206 3.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2770 -113.8501 -105.0021 14.6001 -1.2525 -1.6424

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