GENERAL INFO

Title: 000192814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114435
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: -903.880303569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2785 2.3846 -1.4918 2.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4401 -119.6879 -127.4845 -7.0975 -15.8307 -7.3308

JOB |

Energies

Energy Value Units
SCF Done: -903.880271127 Eh
Zero-point correction 0.390063 Eh
Thermal correction to Energy 0.408131 Eh
Thermal correction to Enthalpy 0.409075 Eh
Thermal correction to Gibbs Free Energy 0.346140 Eh
Sum of electronic and zero-point Energies -903.490208 Eh
Sum of electronic and thermal Energies -903.472140 Eh
Sum of electronic and thermal Enthalpies -903.471196 Eh
Sum of electronic and thermal Free Energies -903.534132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4885 -2.2511 1.6381 2.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0004 -119.5848 -127.8061 7.7939 15.4545 -7.3642

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