GENERAL INFO

Title: 000218480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129488
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: -976.670838251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0277 2.5189 -2.2745 3.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9909 -112.2743 -124.7508 -7.2393 3.3504 1.6196

JOB |

Energies

Energy Value Units
SCF Done: -976.670767729 Eh
Zero-point correction 0.341039 Eh
Thermal correction to Energy 0.363898 Eh
Thermal correction to Enthalpy 0.364842 Eh
Thermal correction to Gibbs Free Energy 0.288207 Eh
Sum of electronic and zero-point Energies -976.329729 Eh
Sum of electronic and thermal Energies -976.306870 Eh
Sum of electronic and thermal Enthalpies -976.305925 Eh
Sum of electronic and thermal Free Energies -976.382561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 -2.8828 -1.7903 3.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9720 -113.7314 -124.6416 -7.6475 -1.7916 -4.4071

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