GENERAL INFO

Title: 000094134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -629.191900307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9720 -0.7802 -1.6937 2.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7272 -64.9838 -90.0415 -0.9810 2.9008 -2.4757

JOB |

Energies

Energy Value Units
SCF Done: -629.191931359 Eh
Zero-point correction 0.188440 Eh
Thermal correction to Energy 0.200928 Eh
Thermal correction to Enthalpy 0.201872 Eh
Thermal correction to Gibbs Free Energy 0.148942 Eh
Sum of electronic and zero-point Energies -629.003491 Eh
Sum of electronic and thermal Energies -628.991004 Eh
Sum of electronic and thermal Enthalpies -628.990060 Eh
Sum of electronic and thermal Free Energies -629.042989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8550 -0.2230 -1.9088 2.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9397 -65.9652 -88.8303 -1.5128 1.6318 5.9044

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