GENERAL INFO

Title: 000024286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -477.658780893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0837 2.6746 -2.7372 3.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1225 -63.2302 -69.5025 4.9909 -2.1106 2.2435

JOB |

Energies

Energy Value Units
SCF Done: -477.658798909 Eh
Zero-point correction 0.157576 Eh
Thermal correction to Energy 0.166996 Eh
Thermal correction to Enthalpy 0.167940 Eh
Thermal correction to Gibbs Free Energy 0.122242 Eh
Sum of electronic and zero-point Energies -477.501223 Eh
Sum of electronic and thermal Energies -477.491803 Eh
Sum of electronic and thermal Enthalpies -477.490859 Eh
Sum of electronic and thermal Free Energies -477.536557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3325 -3.4292 1.6681 3.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5876 -64.6153 -66.7543 -5.7471 1.5719 2.6356

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