GENERAL INFO

Title: 000223435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H31NO2
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: -794.348168478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8627 0.2022 2.8065 2.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7595 -112.2763 -115.3063 7.8980 18.9111 -2.2853

JOB |

Energies

Energy Value Units
SCF Done: -794.348125555 Eh
Zero-point correction 0.439282 Eh
Thermal correction to Energy 0.462138 Eh
Thermal correction to Enthalpy 0.463082 Eh
Thermal correction to Gibbs Free Energy 0.383140 Eh
Sum of electronic and zero-point Energies -793.908843 Eh
Sum of electronic and thermal Energies -793.885988 Eh
Sum of electronic and thermal Enthalpies -793.885043 Eh
Sum of electronic and thermal Free Energies -793.964986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8865 1.0778 -2.5910 2.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8332 -114.9993 -113.1797 -13.8885 15.7580 3.2108

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