GENERAL INFO

Title: 000004538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 2
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: -515.978829428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1826 -1.8042 3.5685 4.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6216 -65.0063 -71.1846 -1.7897 5.6586 1.7834

JOB |

Energies

Energy Value Units
SCF Done: -515.978836547 Eh
Zero-point correction 0.178825 Eh
Thermal correction to Energy 0.189524 Eh
Thermal correction to Enthalpy 0.190468 Eh
Thermal correction to Gibbs Free Energy 0.142176 Eh
Sum of electronic and zero-point Energies -515.800012 Eh
Sum of electronic and thermal Energies -515.789313 Eh
Sum of electronic and thermal Enthalpies -515.788369 Eh
Sum of electronic and thermal Free Energies -515.836661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4145 3.0532 2.4629 4.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3922 -67.2933 -69.0643 -2.0719 -3.0978 -3.6609

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