GENERAL INFO

Title: 000298101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188669
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: -627.940452091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0247 -4.1020 1.1362 5.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2549 -73.1190 -86.1563 -2.3835 10.4289 1.2098

JOB |

Energies

Energy Value Units
SCF Done: -627.940470918 Eh
Zero-point correction 0.163121 Eh
Thermal correction to Energy 0.175967 Eh
Thermal correction to Enthalpy 0.176912 Eh
Thermal correction to Gibbs Free Energy 0.122511 Eh
Sum of electronic and zero-point Energies -627.777350 Eh
Sum of electronic and thermal Energies -627.764504 Eh
Sum of electronic and thermal Enthalpies -627.763559 Eh
Sum of electronic and thermal Free Energies -627.817960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9092 -4.1487 -1.3496 5.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9005 -72.6647 -85.5997 0.8922 12.4436 -0.8199

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