GENERAL INFO

Title: 000143105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75866
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: -515.735597595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4692 3.7430 0.0751 7.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4607 -65.9773 -71.0414 -10.2724 0.1562 -0.0525

JOB |

Energies

Energy Value Units
SCF Done: -515.735593765 Eh
Zero-point correction 0.160682 Eh
Thermal correction to Energy 0.172153 Eh
Thermal correction to Enthalpy 0.173098 Eh
Thermal correction to Gibbs Free Energy 0.121774 Eh
Sum of electronic and zero-point Energies -515.574912 Eh
Sum of electronic and thermal Energies -515.563440 Eh
Sum of electronic and thermal Enthalpies -515.562496 Eh
Sum of electronic and thermal Free Energies -515.613820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3765 3.8988 0.0754 7.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9128 -66.3244 -71.0402 -10.9163 0.1641 -0.0745

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