GENERAL INFO

Title: 000054185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34929
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: -903.920270830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9631 -1.2762 -0.2045 3.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1587 -114.8296 -120.4994 -12.0839 -4.8828 2.4772

JOB |

Energies

Energy Value Units
SCF Done: -903.920266865 Eh
Zero-point correction 0.382017 Eh
Thermal correction to Energy 0.404923 Eh
Thermal correction to Enthalpy 0.405868 Eh
Thermal correction to Gibbs Free Energy 0.325650 Eh
Sum of electronic and zero-point Energies -903.538250 Eh
Sum of electronic and thermal Energies -903.515343 Eh
Sum of electronic and thermal Enthalpies -903.514399 Eh
Sum of electronic and thermal Free Energies -903.594617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9851 1.1895 0.3535 3.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4975 -113.4092 -121.4917 -13.2094 -0.5809 0.0811

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