GENERAL INFO

Title: 000258376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161058
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: -589.962246784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1131 0.5617 -1.1287 2.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3492 -73.0716 -73.9415 1.5319 -2.9641 -3.5615

JOB |

Energies

Energy Value Units
SCF Done: -589.962245865 Eh
Zero-point correction 0.160260 Eh
Thermal correction to Energy 0.171645 Eh
Thermal correction to Enthalpy 0.172589 Eh
Thermal correction to Gibbs Free Energy 0.120604 Eh
Sum of electronic and zero-point Energies -589.801985 Eh
Sum of electronic and thermal Energies -589.790601 Eh
Sum of electronic and thermal Enthalpies -589.789657 Eh
Sum of electronic and thermal Free Energies -589.841641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1437 -0.5445 -1.0782 2.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9362 -72.8610 -73.7731 1.7596 2.9822 3.7011

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