GENERAL INFO

Title: 000160493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 1
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: -753.606128757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3541 -0.5686 3.4720 3.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5042 -99.2290 -109.2223 -0.7242 -9.1823 0.6869

JOB |

Energies

Energy Value Units
SCF Done: -753.606127747 Eh
Zero-point correction 0.370069 Eh
Thermal correction to Energy 0.392108 Eh
Thermal correction to Enthalpy 0.393052 Eh
Thermal correction to Gibbs Free Energy 0.314797 Eh
Sum of electronic and zero-point Energies -753.236059 Eh
Sum of electronic and thermal Energies -753.214020 Eh
Sum of electronic and thermal Enthalpies -753.213076 Eh
Sum of electronic and thermal Free Energies -753.291330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3579 -0.6019 3.4660 3.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4186 -99.3108 -109.3875 -0.7205 -8.7780 0.9443

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