GENERAL INFO

Title: 000294305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H27NO
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: -716.748332890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9151 -3.3812 -1.1569 3.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0993 -107.0911 -105.6418 14.8110 2.7070 -2.2390

JOB |

Energies

Energy Value Units
SCF Done: -716.748238466 Eh
Zero-point correction 0.390026 Eh
Thermal correction to Energy 0.411199 Eh
Thermal correction to Enthalpy 0.412143 Eh
Thermal correction to Gibbs Free Energy 0.333116 Eh
Sum of electronic and zero-point Energies -716.358212 Eh
Sum of electronic and thermal Energies -716.337040 Eh
Sum of electronic and thermal Enthalpies -716.336095 Eh
Sum of electronic and thermal Free Energies -716.415123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9018 3.2355 1.5253 3.6890

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2225 -106.0150 -106.3699 -14.5032 -4.4407 -2.5133

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