GENERAL INFO

Title: 000161570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1 O 4
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: -976.720648923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0448 -1.8601 -0.4308 8.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7736 -116.3335 -125.9895 8.3375 -3.2197 4.0602

JOB |

Energies

Energy Value Units
SCF Done: -976.720586479 Eh
Zero-point correction 0.343428 Eh
Thermal correction to Energy 0.364446 Eh
Thermal correction to Enthalpy 0.365390 Eh
Thermal correction to Gibbs Free Energy 0.293931 Eh
Sum of electronic and zero-point Energies -976.377159 Eh
Sum of electronic and thermal Energies -976.356141 Eh
Sum of electronic and thermal Enthalpies -976.355197 Eh
Sum of electronic and thermal Free Energies -976.426656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0209 1.9890 -0.2875 8.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7838 -115.9511 -126.6715 7.9703 3.7729 -2.9575

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