GENERAL INFO

Title: 000074044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -476.489662748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4613 2.5927 0.0011 3.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2097 -56.9181 -64.9110 9.8349 -0.0064 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -476.489670197 Eh
Zero-point correction 0.133537 Eh
Thermal correction to Energy 0.143338 Eh
Thermal correction to Enthalpy 0.144282 Eh
Thermal correction to Gibbs Free Energy 0.097896 Eh
Sum of electronic and zero-point Energies -476.356133 Eh
Sum of electronic and thermal Energies -476.346332 Eh
Sum of electronic and thermal Enthalpies -476.345388 Eh
Sum of electronic and thermal Free Energies -476.391774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5108 -2.5447 -0.0011 3.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5444 -57.4182 -64.9111 -10.0091 0.0061 0.0015

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