GENERAL INFO

Title: 000090448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57341
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: -590.916453445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4156 0.2952 -1.6542 2.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8302 -66.9847 -82.3264 -1.6460 3.8417 0.6458

JOB |

Energies

Energy Value Units
SCF Done: -590.916448344 Eh
Zero-point correction 0.168540 Eh
Thermal correction to Energy 0.179270 Eh
Thermal correction to Enthalpy 0.180214 Eh
Thermal correction to Gibbs Free Energy 0.130275 Eh
Sum of electronic and zero-point Energies -590.747909 Eh
Sum of electronic and thermal Energies -590.737178 Eh
Sum of electronic and thermal Enthalpies -590.736234 Eh
Sum of electronic and thermal Free Energies -590.786173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4319 -0.2675 -1.6350 2.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3277 -67.1230 -82.3275 -1.5008 -3.4619 -1.1366

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