GENERAL INFO

Title: 000247370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H27NO2
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: -791.909606236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8612 -1.3772 1.3796 2.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4328 -106.0535 -111.3211 6.6683 0.8788 4.3040

JOB |

Energies

Energy Value Units
SCF Done: -791.909541231 Eh
Zero-point correction 0.391875 Eh
Thermal correction to Energy 0.414707 Eh
Thermal correction to Enthalpy 0.415651 Eh
Thermal correction to Gibbs Free Energy 0.337709 Eh
Sum of electronic and zero-point Energies -791.517666 Eh
Sum of electronic and thermal Energies -791.494834 Eh
Sum of electronic and thermal Enthalpies -791.493890 Eh
Sum of electronic and thermal Free Energies -791.571833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0557 0.5561 1.7666 2.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2732 -108.1507 -113.2901 5.3927 1.0144 -2.2019

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