GENERAL INFO

Title: 000206059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124348
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: -708.891964877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4494 -0.0972 1.4406 2.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4053 -91.9905 -83.0731 -5.6454 2.8926 -0.2395

JOB |

Energies

Energy Value Units
SCF Done: -708.891900422 Eh
Zero-point correction 0.264901 Eh
Thermal correction to Energy 0.281993 Eh
Thermal correction to Enthalpy 0.282937 Eh
Thermal correction to Gibbs Free Energy 0.217579 Eh
Sum of electronic and zero-point Energies -708.626999 Eh
Sum of electronic and thermal Energies -708.609908 Eh
Sum of electronic and thermal Enthalpies -708.608963 Eh
Sum of electronic and thermal Free Energies -708.674322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4644 0.2697 1.4031 2.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5727 -90.3589 -83.6050 -3.8507 4.6951 2.3215

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