GENERAL INFO

Title: 000087894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56856
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: -515.761316016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3772 3.4243 0.0017 5.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9946 -52.5109 -73.8124 4.4977 0.0085 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -515.761334197 Eh
Zero-point correction 0.163969 Eh
Thermal correction to Energy 0.174065 Eh
Thermal correction to Enthalpy 0.175009 Eh
Thermal correction to Gibbs Free Energy 0.128290 Eh
Sum of electronic and zero-point Energies -515.597366 Eh
Sum of electronic and thermal Energies -515.587269 Eh
Sum of electronic and thermal Enthalpies -515.586325 Eh
Sum of electronic and thermal Free Energies -515.633044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5437 3.2003 0.0017 5.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1277 -52.4936 -73.8127 3.0652 0.0085 -0.0020

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