GENERAL INFO

Title: 000286121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO4
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: -785.227591367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1128 1.6617 2.0103 2.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8739 -95.7423 -100.3905 4.6890 3.4834 -2.6316

JOB |

Energies

Energy Value Units
SCF Done: -785.227594870 Eh
Zero-point correction 0.292056 Eh
Thermal correction to Energy 0.310266 Eh
Thermal correction to Enthalpy 0.311210 Eh
Thermal correction to Gibbs Free Energy 0.243555 Eh
Sum of electronic and zero-point Energies -784.935539 Eh
Sum of electronic and thermal Energies -784.917329 Eh
Sum of electronic and thermal Enthalpies -784.916385 Eh
Sum of electronic and thermal Free Energies -784.984040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1284 -2.1989 -1.3900 2.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0039 -97.6888 -98.0541 -5.7461 -1.7777 -3.2318

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