GENERAL INFO

Title: 000273746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO4
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: -976.668179080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5196 -0.7869 -1.4355 1.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6256 -108.9048 -122.0005 -1.5647 -1.8880 -4.9515

JOB |

Energies

Energy Value Units
SCF Done: -976.668158824 Eh
Zero-point correction 0.342220 Eh
Thermal correction to Energy 0.362984 Eh
Thermal correction to Enthalpy 0.363928 Eh
Thermal correction to Gibbs Free Energy 0.289655 Eh
Sum of electronic and zero-point Energies -976.325939 Eh
Sum of electronic and thermal Energies -976.305175 Eh
Sum of electronic and thermal Enthalpies -976.304231 Eh
Sum of electronic and thermal Free Energies -976.378504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6730 0.0991 1.5764 1.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4053 -114.5267 -123.6038 -7.9334 3.4169 -0.1598

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