GENERAL INFO

Title: 000128670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67610
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: -478.852465675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8972 2.3839 -0.3958 2.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7206 -64.0681 -66.4533 5.1929 2.9808 0.9330

JOB |

Energies

Energy Value Units
SCF Done: -478.852468946 Eh
Zero-point correction 0.179067 Eh
Thermal correction to Energy 0.189829 Eh
Thermal correction to Enthalpy 0.190773 Eh
Thermal correction to Gibbs Free Energy 0.142076 Eh
Sum of electronic and zero-point Energies -478.673402 Eh
Sum of electronic and thermal Energies -478.662640 Eh
Sum of electronic and thermal Enthalpies -478.661696 Eh
Sum of electronic and thermal Free Energies -478.710393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9028 2.3640 0.4920 2.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9629 -64.0485 -66.4304 -5.5239 2.9134 -0.8665

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