GENERAL INFO

Title: 000297055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO3
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: -903.852012280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7654 0.3169 -0.6334 2.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5723 -115.9711 -125.7558 7.1341 -8.3584 5.4347

JOB |

Energies

Energy Value Units
SCF Done: -903.851954714 Eh
Zero-point correction 0.381962 Eh
Thermal correction to Energy 0.402792 Eh
Thermal correction to Enthalpy 0.403736 Eh
Thermal correction to Gibbs Free Energy 0.332407 Eh
Sum of electronic and zero-point Energies -903.469993 Eh
Sum of electronic and thermal Energies -903.449163 Eh
Sum of electronic and thermal Enthalpies -903.448219 Eh
Sum of electronic and thermal Free Energies -903.519547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7614 0.4204 -0.5880 2.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3846 -119.6458 -121.8544 9.0456 -5.7869 7.3769

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