GENERAL INFO

Title: 000122588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90475
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: -478.871488941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7683 -1.6708 1.2347 2.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3759 -62.4476 -69.4438 -0.9960 2.4649 0.3917

JOB |

Energies

Energy Value Units
SCF Done: -478.871488940 Eh
Zero-point correction 0.181074 Eh
Thermal correction to Energy 0.190493 Eh
Thermal correction to Enthalpy 0.191437 Eh
Thermal correction to Gibbs Free Energy 0.146605 Eh
Sum of electronic and zero-point Energies -478.690415 Eh
Sum of electronic and thermal Energies -478.680996 Eh
Sum of electronic and thermal Enthalpies -478.680052 Eh
Sum of electronic and thermal Free Energies -478.724884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8050 -1.6845 1.1607 2.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8068 -62.5286 -69.5538 -0.6913 1.9664 0.6887

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