GENERAL INFO

Title: 000280464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176580
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: -593.320598024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1484 2.0120 0.3266 5.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1567 -73.8472 -80.1249 -5.6367 2.3203 -0.2367

JOB |

Energies

Energy Value Units
SCF Done: -593.320586553 Eh
Zero-point correction 0.211348 Eh
Thermal correction to Energy 0.224913 Eh
Thermal correction to Enthalpy 0.225858 Eh
Thermal correction to Gibbs Free Energy 0.171439 Eh
Sum of electronic and zero-point Energies -593.109238 Eh
Sum of electronic and thermal Energies -593.095673 Eh
Sum of electronic and thermal Enthalpies -593.094729 Eh
Sum of electronic and thermal Free Energies -593.149147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1119 2.1085 0.2928 5.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4659 -74.1729 -80.2308 -5.7878 1.6710 0.0530

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