GENERAL INFO

Title: 000068389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 3
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: -666.066489910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2615 -2.2688 0.0003 2.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1994 -81.9150 -85.1101 4.6526 -0.0004 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -666.066489295 Eh
Zero-point correction 0.171537 Eh
Thermal correction to Energy 0.184093 Eh
Thermal correction to Enthalpy 0.185037 Eh
Thermal correction to Gibbs Free Energy 0.130947 Eh
Sum of electronic and zero-point Energies -665.894952 Eh
Sum of electronic and thermal Energies -665.882396 Eh
Sum of electronic and thermal Enthalpies -665.881452 Eh
Sum of electronic and thermal Free Energies -665.935542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2488 2.2758 -0.0003 2.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9329 -81.8190 -85.1100 -5.0543 0.0001 -0.0007

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