GENERAL INFO

Title: 000207138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 3
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: -706.497094928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4779 4.2573 -3.1165 5.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8416 -93.9177 -87.0239 -1.9899 -2.2630 8.4017

JOB |

Energies

Energy Value Units
SCF Done: -706.497108843 Eh
Zero-point correction 0.222528 Eh
Thermal correction to Energy 0.236663 Eh
Thermal correction to Enthalpy 0.237607 Eh
Thermal correction to Gibbs Free Energy 0.180877 Eh
Sum of electronic and zero-point Energies -706.274581 Eh
Sum of electronic and thermal Energies -706.260446 Eh
Sum of electronic and thermal Enthalpies -706.259502 Eh
Sum of electronic and thermal Free Energies -706.316232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2651 -4.5525 -2.7737 5.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8498 -96.1552 -85.5962 -2.2734 1.7671 -8.1097

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