GENERAL INFO

Title: 000207171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO3
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: -902.741345753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1240 -0.0012 1.9438 1.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7934 -107.6125 -125.5684 3.9211 4.1438 -4.5883

JOB |

Energies

Energy Value Units
SCF Done: -902.741366795 Eh
Zero-point correction 0.359471 Eh
Thermal correction to Energy 0.380594 Eh
Thermal correction to Enthalpy 0.381538 Eh
Thermal correction to Gibbs Free Energy 0.309180 Eh
Sum of electronic and zero-point Energies -902.381896 Eh
Sum of electronic and thermal Energies -902.360773 Eh
Sum of electronic and thermal Enthalpies -902.359828 Eh
Sum of electronic and thermal Free Energies -902.432187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0449 0.0323 1.9471 1.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3351 -107.2822 -125.1604 3.9543 -5.2073 4.0517

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