GENERAL INFO

Title: 000272984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO3
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: -863.422441001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1680 2.3786 -0.0816 2.6512

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4980 -111.4499 -112.3319 8.8556 1.3724 -3.9705

JOB |

Energies

Energy Value Units
SCF Done: -863.422554402 Eh
Zero-point correction 0.334511 Eh
Thermal correction to Energy 0.353567 Eh
Thermal correction to Enthalpy 0.354511 Eh
Thermal correction to Gibbs Free Energy 0.286623 Eh
Sum of electronic and zero-point Energies -863.088043 Eh
Sum of electronic and thermal Energies -863.068988 Eh
Sum of electronic and thermal Enthalpies -863.068044 Eh
Sum of electronic and thermal Free Energies -863.135931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2115 -2.2758 -0.6192 2.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3530 -109.4718 -114.3691 -7.6564 -3.9677 -2.9928

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