GENERAL INFO

Title: 000225298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO2
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: -592.094741695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4691 -1.9900 0.6093 2.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7954 -74.8179 -76.5636 0.5015 -2.3947 -3.1223

JOB |

Energies

Energy Value Units
SCF Done: -592.094765048 Eh
Zero-point correction 0.189736 Eh
Thermal correction to Energy 0.201998 Eh
Thermal correction to Enthalpy 0.202942 Eh
Thermal correction to Gibbs Free Energy 0.149493 Eh
Sum of electronic and zero-point Energies -591.905029 Eh
Sum of electronic and thermal Energies -591.892767 Eh
Sum of electronic and thermal Enthalpies -591.891823 Eh
Sum of electronic and thermal Free Energies -591.945272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4566 -2.0799 0.1328 2.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7851 -73.1361 -78.5066 -1.0893 -1.2980 1.6153

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