GENERAL INFO

Title: 000069088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42728
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: -515.797981015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5216 -1.6792 0.0002 4.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0669 -58.1055 -73.8656 -9.0333 0.0021 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -515.797985990 Eh
Zero-point correction 0.165360 Eh
Thermal correction to Energy 0.174863 Eh
Thermal correction to Enthalpy 0.175807 Eh
Thermal correction to Gibbs Free Energy 0.130832 Eh
Sum of electronic and zero-point Energies -515.632626 Eh
Sum of electronic and thermal Energies -515.623123 Eh
Sum of electronic and thermal Enthalpies -515.622179 Eh
Sum of electronic and thermal Free Energies -515.667154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5456 1.6131 -0.0002 4.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0361 -57.9529 -73.8655 8.8073 -0.0026 0.0000

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