GENERAL INFO

Title: 000209599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 2
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: -590.777451817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7650 -3.7909 -0.7593 3.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5843 -75.3644 -73.8938 1.9332 -0.4105 -3.1344

JOB |

Energies

Energy Value Units
SCF Done: -590.777425586 Eh
Zero-point correction 0.164163 Eh
Thermal correction to Energy 0.176510 Eh
Thermal correction to Enthalpy 0.177454 Eh
Thermal correction to Gibbs Free Energy 0.124122 Eh
Sum of electronic and zero-point Energies -590.613262 Eh
Sum of electronic and thermal Energies -590.600916 Eh
Sum of electronic and thermal Enthalpies -590.599972 Eh
Sum of electronic and thermal Free Energies -590.653304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2299 3.6613 0.7840 3.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4452 -76.0670 -73.8621 -0.2746 1.5311 -3.0971

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