GENERAL INFO

Title: 000229639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141436
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: -593.294894872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5307 3.3456 -2.1730 4.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1650 -69.7096 -80.8519 -4.1684 7.5041 2.8268

JOB |

Energies

Energy Value Units
SCF Done: -593.294918353 Eh
Zero-point correction 0.211800 Eh
Thermal correction to Energy 0.224595 Eh
Thermal correction to Enthalpy 0.225539 Eh
Thermal correction to Gibbs Free Energy 0.172295 Eh
Sum of electronic and zero-point Energies -593.083118 Eh
Sum of electronic and thermal Energies -593.070323 Eh
Sum of electronic and thermal Enthalpies -593.069379 Eh
Sum of electronic and thermal Free Energies -593.122624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2888 3.6061 2.0188 4.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5852 -70.8820 -80.9584 4.6896 6.8242 -4.2109

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