GENERAL INFO

Title: 000233486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO3
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: -706.525330381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9674 -3.2733 0.0494 4.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3833 -88.7758 -91.0125 -1.6490 -0.2983 -3.0907

JOB |

Energies

Energy Value Units
SCF Done: -706.525308864 Eh
Zero-point correction 0.222402 Eh
Thermal correction to Energy 0.237249 Eh
Thermal correction to Enthalpy 0.238193 Eh
Thermal correction to Gibbs Free Energy 0.176852 Eh
Sum of electronic and zero-point Energies -706.302907 Eh
Sum of electronic and thermal Energies -706.288060 Eh
Sum of electronic and thermal Enthalpies -706.287116 Eh
Sum of electronic and thermal Free Energies -706.348457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0994 -3.1461 0.1325 4.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4605 -88.2981 -91.2712 2.9755 -0.1826 3.1293

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