GENERAL INFO

Title: 000277930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO3
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: -589.959850405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8858 2.3826 0.0063 3.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3495 -59.0070 -73.6343 4.5917 -0.1234 0.1382

JOB |

Energies

Energy Value Units
SCF Done: -589.959845822 Eh
Zero-point correction 0.160688 Eh
Thermal correction to Energy 0.171817 Eh
Thermal correction to Enthalpy 0.172761 Eh
Thermal correction to Gibbs Free Energy 0.123973 Eh
Sum of electronic and zero-point Energies -589.799158 Eh
Sum of electronic and thermal Energies -589.788029 Eh
Sum of electronic and thermal Enthalpies -589.787085 Eh
Sum of electronic and thermal Free Energies -589.835872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8489 2.4113 0.0212 3.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5398 -58.8452 -73.6383 4.5569 0.0434 -0.0067

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