GENERAL INFO

Title: 000271608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO3
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: -707.720765080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5841 0.0511 -2.3392 3.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2114 -101.2764 -89.1302 0.1311 1.8830 -0.1106

JOB |

Energies

Energy Value Units
SCF Done: -707.720731249 Eh
Zero-point correction 0.245933 Eh
Thermal correction to Energy 0.259871 Eh
Thermal correction to Enthalpy 0.260815 Eh
Thermal correction to Gibbs Free Energy 0.206145 Eh
Sum of electronic and zero-point Energies -707.474798 Eh
Sum of electronic and thermal Energies -707.460861 Eh
Sum of electronic and thermal Enthalpies -707.459916 Eh
Sum of electronic and thermal Free Energies -707.514586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6732 0.0265 2.2377 3.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1557 -101.2772 -89.3680 -0.1139 1.4351 -0.0251

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