GENERAL INFO

Title: 000291350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181926
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: -593.266818288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4178 5.0084 0.8386 8.9895

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1490 -71.8545 -80.2055 -14.0509 -1.4454 1.2655

JOB |

Energies

Energy Value Units
SCF Done: -593.266867797 Eh
Zero-point correction 0.210933 Eh
Thermal correction to Energy 0.224460 Eh
Thermal correction to Enthalpy 0.225404 Eh
Thermal correction to Gibbs Free Energy 0.170924 Eh
Sum of electronic and zero-point Energies -593.055935 Eh
Sum of electronic and thermal Energies -593.042408 Eh
Sum of electronic and thermal Enthalpies -593.041463 Eh
Sum of electronic and thermal Free Energies -593.095944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7972 4.4732 0.0090 8.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3828 -69.3978 -80.4117 13.3724 -0.0009 -0.0027

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