GENERAL INFO

Title: 000043276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 3
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: -903.927106164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7912 1.0243 2.4976 4.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5709 -116.4574 -123.4327 3.3492 -3.9640 -2.8984

JOB |

Energies

Energy Value Units
SCF Done: -903.927107174 Eh
Zero-point correction 0.381351 Eh
Thermal correction to Energy 0.403806 Eh
Thermal correction to Enthalpy 0.404751 Eh
Thermal correction to Gibbs Free Energy 0.327543 Eh
Sum of electronic and zero-point Energies -903.545756 Eh
Sum of electronic and thermal Energies -903.523301 Eh
Sum of electronic and thermal Enthalpies -903.522357 Eh
Sum of electronic and thermal Free Energies -903.599564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8389 1.0773 -2.4012 4.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0113 -116.3876 -123.7298 -3.1887 -3.3803 2.5291

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