GENERAL INFO

Title: 000251596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO2
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: -551.665055490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1104 -4.0211 0.0001 4.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8112 -58.7312 -73.2141 18.3937 0.0010 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -551.665057249 Eh
Zero-point correction 0.140487 Eh
Thermal correction to Energy 0.149883 Eh
Thermal correction to Enthalpy 0.150828 Eh
Thermal correction to Gibbs Free Energy 0.106098 Eh
Sum of electronic and zero-point Energies -551.524570 Eh
Sum of electronic and thermal Energies -551.515174 Eh
Sum of electronic and thermal Enthalpies -551.514230 Eh
Sum of electronic and thermal Free Energies -551.558960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1328 4.0093 0.0001 4.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7595 -58.8404 -73.2141 18.1572 -0.0010 0.0006

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