GENERAL INFO

Title: 000097325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 1
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: -515.733236215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9660 3.2467 -0.0001 3.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4345 -68.6010 -73.8634 -5.7426 0.0000 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -515.733212922 Eh
Zero-point correction 0.164367 Eh
Thermal correction to Energy 0.173728 Eh
Thermal correction to Enthalpy 0.174673 Eh
Thermal correction to Gibbs Free Energy 0.130072 Eh
Sum of electronic and zero-point Energies -515.568846 Eh
Sum of electronic and thermal Energies -515.559485 Eh
Sum of electronic and thermal Enthalpies -515.558540 Eh
Sum of electronic and thermal Free Energies -515.603141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0369 3.2247 -0.0001 3.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5206 -68.2533 -73.8631 -5.7004 0.0000 0.0004

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