GENERAL INFO

Title: 000218477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO5
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: -1051.78965279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1643 5.2009 0.9497 5.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6533 -124.2718 -132.4575 4.4717 13.0064 -1.8539

JOB |

Energies

Energy Value Units
SCF Done: -1051.78959257 Eh
Zero-point correction 0.344471 Eh
Thermal correction to Energy 0.368407 Eh
Thermal correction to Enthalpy 0.369352 Eh
Thermal correction to Gibbs Free Energy 0.287244 Eh
Sum of electronic and zero-point Energies -1051.445122 Eh
Sum of electronic and thermal Energies -1051.421185 Eh
Sum of electronic and thermal Enthalpies -1051.420241 Eh
Sum of electronic and thermal Free Energies -1051.502349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0899 5.3045 -0.3631 5.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6851 -124.5873 -132.4820 -6.8738 12.0159 2.2793

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