GENERAL INFO

Title: 000220750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133186
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: -718.017252545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5300 -3.5181 -0.9198 3.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2300 -114.7635 -105.9342 11.5791 2.2263 1.4854

JOB |

Energies

Energy Value Units
SCF Done: -718.017235069 Eh
Zero-point correction 0.416104 Eh
Thermal correction to Energy 0.435273 Eh
Thermal correction to Enthalpy 0.436217 Eh
Thermal correction to Gibbs Free Energy 0.366916 Eh
Sum of electronic and zero-point Energies -717.601131 Eh
Sum of electronic and thermal Energies -717.581963 Eh
Sum of electronic and thermal Enthalpies -717.581018 Eh
Sum of electronic and thermal Free Energies -717.650319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4943 3.4521 -1.1592 3.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5394 -114.8498 -106.0570 11.4941 -2.8209 -0.3717

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