GENERAL INFO

Title: 000068501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43448
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: -666.078037558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6939 -0.1830 0.9841 6.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8105 -86.8864 -79.3155 -3.9908 -1.9799 -5.5999

JOB |

Energies

Energy Value Units
SCF Done: -666.077988995 Eh
Zero-point correction 0.172946 Eh
Thermal correction to Energy 0.184672 Eh
Thermal correction to Enthalpy 0.185616 Eh
Thermal correction to Gibbs Free Energy 0.133125 Eh
Sum of electronic and zero-point Energies -665.905043 Eh
Sum of electronic and thermal Energies -665.893317 Eh
Sum of electronic and thermal Enthalpies -665.892373 Eh
Sum of electronic and thermal Free Energies -665.944864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6990 -0.2024 -0.9462 6.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9435 -88.3072 -78.0673 4.0639 -1.6387 4.6146

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