GENERAL INFO

Title: 000294942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO6
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: -1127.04182303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6277 0.5786 1.7966 3.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4279 -128.9948 -136.5008 -6.0356 -6.5856 5.1831

JOB |

Energies

Energy Value Units
SCF Done: -1127.04170947 Eh
Zero-point correction 0.349539 Eh
Thermal correction to Energy 0.374187 Eh
Thermal correction to Enthalpy 0.375131 Eh
Thermal correction to Gibbs Free Energy 0.288621 Eh
Sum of electronic and zero-point Energies -1126.692170 Eh
Sum of electronic and thermal Energies -1126.667523 Eh
Sum of electronic and thermal Enthalpies -1126.666578 Eh
Sum of electronic and thermal Free Energies -1126.753089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4344 1.3939 -1.6126 3.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2110 -128.7459 -138.6746 2.6383 -6.6049 -2.2166

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