GENERAL INFO

Title: 000085794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -478.890021987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7589 -0.2758 -1.4441 2.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4197 -65.2539 -66.6470 5.1711 -3.8440 -1.6309

JOB |

Energies

Energy Value Units
SCF Done: -478.890020733 Eh
Zero-point correction 0.180778 Eh
Thermal correction to Energy 0.190793 Eh
Thermal correction to Enthalpy 0.191737 Eh
Thermal correction to Gibbs Free Energy 0.145980 Eh
Sum of electronic and zero-point Energies -478.709242 Eh
Sum of electronic and thermal Energies -478.699227 Eh
Sum of electronic and thermal Enthalpies -478.698283 Eh
Sum of electronic and thermal Free Energies -478.744040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7874 -0.2893 1.4059 2.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6943 -65.2830 -66.8267 -5.1359 -3.3791 1.4922

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