GENERAL INFO

Title: 000206668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123928
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: -902.730426316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5583 1.1780 0.8852 2.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5887 -115.7661 -121.4203 -1.0878 7.9248 -11.6568

JOB |

Energies

Energy Value Units
SCF Done: -902.730405844 Eh
Zero-point correction 0.360210 Eh
Thermal correction to Energy 0.381892 Eh
Thermal correction to Enthalpy 0.382836 Eh
Thermal correction to Gibbs Free Energy 0.307496 Eh
Sum of electronic and zero-point Energies -902.370196 Eh
Sum of electronic and thermal Energies -902.348514 Eh
Sum of electronic and thermal Enthalpies -902.347569 Eh
Sum of electronic and thermal Free Energies -902.422910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5451 -0.4148 -1.4270 2.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7981 -109.4419 -130.5035 7.5001 -3.1882 4.1421

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