GENERAL INFO

Title: 000230834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO2
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: -516.008755935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7151 -0.1552 -0.8260 6.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8906 -58.9328 -67.4548 0.6000 -0.5249 0.2159

JOB |

Energies

Energy Value Units
SCF Done: -516.008745229 Eh
Zero-point correction 0.177649 Eh
Thermal correction to Energy 0.188892 Eh
Thermal correction to Enthalpy 0.189836 Eh
Thermal correction to Gibbs Free Energy 0.140795 Eh
Sum of electronic and zero-point Energies -515.831096 Eh
Sum of electronic and thermal Energies -515.819853 Eh
Sum of electronic and thermal Enthalpies -515.818909 Eh
Sum of electronic and thermal Free Energies -515.867950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7031 -0.2187 -0.9046 6.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3614 -58.9389 -67.4135 0.3308 -0.5817 0.4346

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