GENERAL INFO

Title: 000015037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -477.657185178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2395 0.7020 1.0577 2.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3587 -60.8032 -61.6209 0.0378 -2.3978 3.9901

JOB |

Energies

Energy Value Units
SCF Done: -477.657206368 Eh
Zero-point correction 0.158073 Eh
Thermal correction to Energy 0.167274 Eh
Thermal correction to Enthalpy 0.168218 Eh
Thermal correction to Gibbs Free Energy 0.121229 Eh
Sum of electronic and zero-point Energies -477.499133 Eh
Sum of electronic and thermal Energies -477.489932 Eh
Sum of electronic and thermal Enthalpies -477.488988 Eh
Sum of electronic and thermal Free Energies -477.535978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2284 -1.2031 0.4630 2.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1741 -57.1787 -65.3127 -1.4075 1.8117 -0.4582

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