GENERAL INFO

Title: 000034288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21345
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: -478.879749577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5322 -0.4254 0.1778 6.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5525 -56.5250 -69.0246 -4.1233 -0.4540 0.7174

JOB |

Energies

Energy Value Units
SCF Done: -478.879761656 Eh
Zero-point correction 0.179026 Eh
Thermal correction to Energy 0.189903 Eh
Thermal correction to Enthalpy 0.190848 Eh
Thermal correction to Gibbs Free Energy 0.142382 Eh
Sum of electronic and zero-point Energies -478.700736 Eh
Sum of electronic and thermal Energies -478.689858 Eh
Sum of electronic and thermal Enthalpies -478.688914 Eh
Sum of electronic and thermal Free Energies -478.737379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5338 -0.4347 0.0042 6.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0706 -56.5017 -69.0569 -3.7064 0.0096 -0.0004

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