GENERAL INFO

Title: 000208357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 N 2 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -849.034997042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.3660 1.3618 -2.1487 18.5414

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.1775 -90.8059 -76.8492 -10.2202 -5.4191 13.6307

JOB |

Energies

Energy Value Units
SCF Done: -849.034842390 Eh
Zero-point correction 0.462317 Eh
Thermal correction to Energy 0.484965 Eh
Thermal correction to Enthalpy 0.485910 Eh
Thermal correction to Gibbs Free Energy 0.409933 Eh
Sum of electronic and zero-point Energies -848.572525 Eh
Sum of electronic and thermal Energies -848.549877 Eh
Sum of electronic and thermal Enthalpies -848.548933 Eh
Sum of electronic and thermal Free Energies -848.624909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.6536 0.8500 0.3548 16.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7144 -69.3221 -99.6278 9.9939 -0.4545 -1.4905

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