GENERAL INFO

Title: 000090407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57365
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: -629.189848006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8463 -1.1390 2.6131 4.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3381 -74.1971 -79.4561 1.5755 1.8112 4.3925

JOB |

Energies

Energy Value Units
SCF Done: -629.189836603 Eh
Zero-point correction 0.188137 Eh
Thermal correction to Energy 0.201018 Eh
Thermal correction to Enthalpy 0.201962 Eh
Thermal correction to Gibbs Free Energy 0.147501 Eh
Sum of electronic and zero-point Energies -629.001700 Eh
Sum of electronic and thermal Energies -628.988819 Eh
Sum of electronic and thermal Enthalpies -628.987875 Eh
Sum of electronic and thermal Free Energies -629.042336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8333 1.0339 -2.6751 4.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2001 -73.7562 -79.8482 -1.7858 -1.2217 4.1437

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