GENERAL INFO

Title: 000073196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44571
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: -515.762346379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2835 3.4764 -0.3178 4.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5226 -65.1308 -73.5531 -11.7353 1.9758 -2.0975

JOB |

Energies

Energy Value Units
SCF Done: -515.762355372 Eh
Zero-point correction 0.164519 Eh
Thermal correction to Energy 0.173845 Eh
Thermal correction to Enthalpy 0.174789 Eh
Thermal correction to Gibbs Free Energy 0.129759 Eh
Sum of electronic and zero-point Energies -515.597837 Eh
Sum of electronic and thermal Energies -515.588510 Eh
Sum of electronic and thermal Enthalpies -515.587566 Eh
Sum of electronic and thermal Free Energies -515.632597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5594 3.2089 0.0035 4.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6303 -62.4594 -73.9965 -10.7597 -0.0257 -0.0100

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