GENERAL INFO

Title: 000257947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161387
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: -627.872921936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6296 -3.7552 -1.0656 6.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9098 -71.7505 -78.3017 -4.8046 -1.2153 0.5702

JOB |

Energies

Energy Value Units
SCF Done: -627.872928131 Eh
Zero-point correction 0.163267 Eh
Thermal correction to Energy 0.174554 Eh
Thermal correction to Enthalpy 0.175498 Eh
Thermal correction to Gibbs Free Energy 0.124763 Eh
Sum of electronic and zero-point Energies -627.709661 Eh
Sum of electronic and thermal Energies -627.698374 Eh
Sum of electronic and thermal Enthalpies -627.697430 Eh
Sum of electronic and thermal Free Energies -627.748165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6055 3.9384 0.0000 6.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6991 -71.6937 -78.2826 -4.9365 -0.0158 0.0194

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