GENERAL INFO

Title: 000264998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166955
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: -708.790100984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4031 1.6441 -6.9842 7.3110

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9390 -97.0892 -90.5469 1.9553 -15.0277 5.2097

JOB |

Energies

Energy Value Units
SCF Done: -708.789999509 Eh
Zero-point correction 0.266546 Eh
Thermal correction to Energy 0.281841 Eh
Thermal correction to Enthalpy 0.282785 Eh
Thermal correction to Gibbs Free Energy 0.222697 Eh
Sum of electronic and zero-point Energies -708.523453 Eh
Sum of electronic and thermal Energies -708.508159 Eh
Sum of electronic and thermal Enthalpies -708.507214 Eh
Sum of electronic and thermal Free Energies -708.567303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4437 -4.7809 -5.3392 7.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1190 -100.8516 -84.9262 6.3892 10.9317 -0.3644

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