GENERAL INFO

Title: 000281704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191728
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: -589.937011920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1588 4.5968 -0.2410 6.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4955 -70.3446 -70.6772 3.9487 -1.0526 0.3906

JOB |

Energies

Energy Value Units
SCF Done: -589.937020413 Eh
Zero-point correction 0.158579 Eh
Thermal correction to Energy 0.170257 Eh
Thermal correction to Enthalpy 0.171202 Eh
Thermal correction to Gibbs Free Energy 0.120558 Eh
Sum of electronic and zero-point Energies -589.778442 Eh
Sum of electronic and thermal Energies -589.766763 Eh
Sum of electronic and thermal Enthalpies -589.765819 Eh
Sum of electronic and thermal Free Energies -589.816462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2625 -4.5073 0.0063 6.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0821 -68.1581 -70.6473 3.5230 -0.0106 0.0121

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