GENERAL INFO

Title: 000180757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -554.027162050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5062 1.2514 -1.4168 2.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2163 -71.5874 -76.1553 12.3594 1.5668 -0.6451

JOB |

Energies

Energy Value Units
SCF Done: -554.027151588 Eh
Zero-point correction 0.182751 Eh
Thermal correction to Energy 0.194521 Eh
Thermal correction to Enthalpy 0.195465 Eh
Thermal correction to Gibbs Free Energy 0.143882 Eh
Sum of electronic and zero-point Energies -553.844400 Eh
Sum of electronic and thermal Energies -553.832631 Eh
Sum of electronic and thermal Enthalpies -553.831686 Eh
Sum of electronic and thermal Free Energies -553.883269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5359 0.2211 1.8531 2.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7348 -75.6637 -72.8904 -9.0430 8.1773 -1.7222

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