GENERAL INFO

Title: 000241634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146344
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: -708.829019810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2447 -1.4512 -3.5663 3.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2338 -108.1386 -87.3095 0.2281 -5.4323 -5.8595

JOB |

Energies

Energy Value Units
SCF Done: -708.828949761 Eh
Zero-point correction 0.266605 Eh
Thermal correction to Energy 0.282563 Eh
Thermal correction to Enthalpy 0.283507 Eh
Thermal correction to Gibbs Free Energy 0.222692 Eh
Sum of electronic and zero-point Energies -708.562345 Eh
Sum of electronic and thermal Energies -708.546387 Eh
Sum of electronic and thermal Enthalpies -708.545443 Eh
Sum of electronic and thermal Free Energies -708.606258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7588 0.1949 3.7783 3.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3709 -96.1825 -92.3605 -12.3336 -1.3804 -10.2953

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