GENERAL INFO

Title: 000245449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO3
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: -708.919148940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5441 -1.7146 -0.1123 1.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3033 -102.7027 -87.9484 14.1911 -1.1015 -1.2201

JOB |

Energies

Energy Value Units
SCF Done: -708.919148723 Eh
Zero-point correction 0.264621 Eh
Thermal correction to Energy 0.281572 Eh
Thermal correction to Enthalpy 0.282516 Eh
Thermal correction to Gibbs Free Energy 0.218946 Eh
Sum of electronic and zero-point Energies -708.654528 Eh
Sum of electronic and thermal Energies -708.637577 Eh
Sum of electronic and thermal Enthalpies -708.636633 Eh
Sum of electronic and thermal Free Energies -708.700203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5667 -1.7055 0.1355 1.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9428 -103.1260 -87.9891 -13.8052 -0.9387 1.4405

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