GENERAL INFO

Title: 000088639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56336
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: -515.748169618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5138 0.7283 -0.0143 0.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6201 -63.5104 -74.0152 -3.3467 -0.1413 -0.0516

JOB |

Energies

Energy Value Units
SCF Done: -515.748167121 Eh
Zero-point correction 0.163328 Eh
Thermal correction to Energy 0.173410 Eh
Thermal correction to Enthalpy 0.174354 Eh
Thermal correction to Gibbs Free Energy 0.126642 Eh
Sum of electronic and zero-point Energies -515.584840 Eh
Sum of electronic and thermal Energies -515.574757 Eh
Sum of electronic and thermal Enthalpies -515.573813 Eh
Sum of electronic and thermal Free Energies -515.621525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5027 0.7362 0.0037 0.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6128 -63.6423 -74.0173 3.3189 -0.0018 -0.0188

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