GENERAL INFO

Title: 000125125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 1 O 2
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: -713.479291602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1530 -1.1125 0.9131 1.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4221 -101.3156 -104.7270 -10.0482 1.4110 -12.8701

JOB |

Energies

Energy Value Units
SCF Done: -713.479296158 Eh
Zero-point correction 0.340575 Eh
Thermal correction to Energy 0.359174 Eh
Thermal correction to Enthalpy 0.360118 Eh
Thermal correction to Gibbs Free Energy 0.290559 Eh
Sum of electronic and zero-point Energies -713.138721 Eh
Sum of electronic and thermal Energies -713.120123 Eh
Sum of electronic and thermal Enthalpies -713.119178 Eh
Sum of electronic and thermal Free Energies -713.188737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1497 1.1096 0.9172 1.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2982 -101.4786 -104.6379 -10.0740 -1.7485 12.9682

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