GENERAL INFO

Title: 000209604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 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: -829.978593872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0734 2.0302 -0.9864 2.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3193 -127.7343 -108.7042 -6.4188 2.4577 0.4884

JOB |

Energies

Energy Value Units
SCF Done: -829.978555946 Eh
Zero-point correction 0.399785 Eh
Thermal correction to Energy 0.422287 Eh
Thermal correction to Enthalpy 0.423232 Eh
Thermal correction to Gibbs Free Energy 0.345751 Eh
Sum of electronic and zero-point Energies -829.578771 Eh
Sum of electronic and thermal Energies -829.556269 Eh
Sum of electronic and thermal Enthalpies -829.555324 Eh
Sum of electronic and thermal Free Energies -829.632805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2270 2.1859 0.5193 2.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5135 -121.7558 -115.5975 -5.8959 -1.6334 -9.1097

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