GENERAL INFO

Title: 000099580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63403
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: -903.865263184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5431 0.3493 -0.1969 1.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5946 -129.1557 -121.3153 11.9658 -8.6323 1.9266

JOB |

Energies

Energy Value Units
SCF Done: -903.865280748 Eh
Zero-point correction 0.380265 Eh
Thermal correction to Energy 0.403750 Eh
Thermal correction to Enthalpy 0.404694 Eh
Thermal correction to Gibbs Free Energy 0.322818 Eh
Sum of electronic and zero-point Energies -903.485016 Eh
Sum of electronic and thermal Energies -903.461531 Eh
Sum of electronic and thermal Enthalpies -903.460587 Eh
Sum of electronic and thermal Free Energies -903.542463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4601 -0.6392 0.0408 1.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0968 -124.1928 -121.2160 -18.8135 4.0848 -0.5462

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