GENERAL INFO

Title: 000089094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56023
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: -629.182568654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4807 -0.6249 -0.6986 1.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8718 -76.6381 -80.0421 4.5404 -0.8529 1.5662

JOB |

Energies

Energy Value Units
SCF Done: -629.182581020 Eh
Zero-point correction 0.186741 Eh
Thermal correction to Energy 0.200071 Eh
Thermal correction to Enthalpy 0.201015 Eh
Thermal correction to Gibbs Free Energy 0.145237 Eh
Sum of electronic and zero-point Energies -628.995840 Eh
Sum of electronic and thermal Energies -628.982511 Eh
Sum of electronic and thermal Enthalpies -628.981566 Eh
Sum of electronic and thermal Free Energies -629.037344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3992 0.0046 1.0552 1.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9314 -79.0394 -77.8121 -5.6219 -0.0083 -1.6003

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