GENERAL INFO

Title: 000276779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174476
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: -592.091930396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4750 -0.9510 -1.3533 1.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7374 -79.0829 -71.6709 -3.8477 -0.0908 2.2030

JOB |

Energies

Energy Value Units
SCF Done: -592.091918382 Eh
Zero-point correction 0.188500 Eh
Thermal correction to Energy 0.200829 Eh
Thermal correction to Enthalpy 0.201773 Eh
Thermal correction to Gibbs Free Energy 0.148303 Eh
Sum of electronic and zero-point Energies -591.903419 Eh
Sum of electronic and thermal Energies -591.891089 Eh
Sum of electronic and thermal Enthalpies -591.890145 Eh
Sum of electronic and thermal Free Energies -591.943615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5285 1.3243 -0.9634 1.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2585 -71.6396 -79.8684 0.6730 -1.2199 -2.5031

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