GENERAL INFO

Title: 000281646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO3
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: -589.952079994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5233 1.4985 -0.0408 2.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2666 -63.5997 -70.4520 10.0841 0.3923 -0.1214

JOB |

Energies

Energy Value Units
SCF Done: -589.952080078 Eh
Zero-point correction 0.158906 Eh
Thermal correction to Energy 0.170347 Eh
Thermal correction to Enthalpy 0.171291 Eh
Thermal correction to Gibbs Free Energy 0.120839 Eh
Sum of electronic and zero-point Energies -589.793174 Eh
Sum of electronic and thermal Energies -589.781733 Eh
Sum of electronic and thermal Enthalpies -589.780789 Eh
Sum of electronic and thermal Free Energies -589.831241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5305 -1.4871 0.0025 2.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6389 -63.6701 -70.4397 -10.0380 -0.0076 0.0022

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