GENERAL INFO

Title: 000075111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49306
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: -478.919838000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6453 1.8769 2.9266 3.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5966 -60.1385 -68.6185 5.4702 6.5971 1.3640

JOB |

Energies

Energy Value Units
SCF Done: -478.919827373 Eh
Zero-point correction 0.179922 Eh
Thermal correction to Energy 0.190822 Eh
Thermal correction to Enthalpy 0.191766 Eh
Thermal correction to Gibbs Free Energy 0.143121 Eh
Sum of electronic and zero-point Energies -478.739905 Eh
Sum of electronic and thermal Energies -478.729005 Eh
Sum of electronic and thermal Enthalpies -478.728061 Eh
Sum of electronic and thermal Free Energies -478.776706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3681 -2.7339 -2.2123 3.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0984 -60.7413 -69.3760 -6.4503 -3.9634 -2.0182

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