GENERAL INFO

Title: 000281155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO3
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: -627.974093172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7991 -0.4556 0.0577 4.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5471 -70.1227 -77.7417 -10.7460 -0.7483 0.1088

JOB |

Energies

Energy Value Units
SCF Done: -627.974098252 Eh
Zero-point correction 0.164962 Eh
Thermal correction to Energy 0.177335 Eh
Thermal correction to Enthalpy 0.178279 Eh
Thermal correction to Gibbs Free Energy 0.124629 Eh
Sum of electronic and zero-point Energies -627.809136 Eh
Sum of electronic and thermal Energies -627.796763 Eh
Sum of electronic and thermal Enthalpies -627.795819 Eh
Sum of electronic and thermal Free Energies -627.849470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8056 -0.3847 0.0002 4.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5239 -70.4492 -77.7330 -11.0309 -0.0250 -0.0526

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