GENERAL INFO

Title: 000283055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO3
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: -825.476710207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1218 1.4271 0.9329 2.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5010 -123.8616 -103.7571 0.8234 -9.6694 -1.4722

JOB |

Energies

Energy Value Units
SCF Done: -825.476543271 Eh
Zero-point correction 0.332295 Eh
Thermal correction to Energy 0.349229 Eh
Thermal correction to Enthalpy 0.350173 Eh
Thermal correction to Gibbs Free Energy 0.287300 Eh
Sum of electronic and zero-point Energies -825.144248 Eh
Sum of electronic and thermal Energies -825.127314 Eh
Sum of electronic and thermal Enthalpies -825.126370 Eh
Sum of electronic and thermal Free Energies -825.189244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1060 1.6013 -0.6420 2.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7932 -123.6322 -103.9032 1.2045 -9.5301 -2.6146

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