GENERAL INFO

Title: 000217952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO2
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: -593.319818118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9710 -1.7746 0.0223 3.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9774 -75.7761 -80.3577 -5.6541 -1.9689 0.6954

JOB |

Energies

Energy Value Units
SCF Done: -593.319839683 Eh
Zero-point correction 0.209746 Eh
Thermal correction to Energy 0.222979 Eh
Thermal correction to Enthalpy 0.223923 Eh
Thermal correction to Gibbs Free Energy 0.170265 Eh
Sum of electronic and zero-point Energies -593.110094 Eh
Sum of electronic and thermal Energies -593.096861 Eh
Sum of electronic and thermal Enthalpies -593.095917 Eh
Sum of electronic and thermal Free Energies -593.149574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1731 -1.3814 0.0121 3.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4160 -73.7156 -80.5312 -7.7666 -0.1190 -0.0523

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