GENERAL INFO

Title: 000075728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -667.261650969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0730 2.4667 -0.1693 2.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4909 -94.5841 -76.6107 -8.1230 -5.9350 -9.0191

JOB |

Energies

Energy Value Units
SCF Done: -667.261678336 Eh
Zero-point correction 0.193806 Eh
Thermal correction to Energy 0.207092 Eh
Thermal correction to Enthalpy 0.208036 Eh
Thermal correction to Gibbs Free Energy 0.152532 Eh
Sum of electronic and zero-point Energies -667.067873 Eh
Sum of electronic and thermal Energies -667.054586 Eh
Sum of electronic and thermal Enthalpies -667.053642 Eh
Sum of electronic and thermal Free Energies -667.109147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4227 -2.4096 0.3649 2.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2778 -87.5444 -81.8226 -8.9557 8.9925 11.1097

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