GENERAL INFO

Title: 000091482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59047
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: -629.198398418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9539 -0.4062 2.0076 2.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8675 -74.9894 -73.6724 -0.7163 1.4952 -1.6216

JOB |

Energies

Energy Value Units
SCF Done: -629.198435362 Eh
Zero-point correction 0.188127 Eh
Thermal correction to Energy 0.200938 Eh
Thermal correction to Enthalpy 0.201882 Eh
Thermal correction to Gibbs Free Energy 0.147261 Eh
Sum of electronic and zero-point Energies -629.010309 Eh
Sum of electronic and thermal Energies -628.997497 Eh
Sum of electronic and thermal Enthalpies -628.996553 Eh
Sum of electronic and thermal Free Energies -629.051175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8040 0.7519 1.9732 2.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1593 -74.2751 -74.2011 -1.8960 -1.7035 1.9004

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