GENERAL INFO

Title: 000036419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 2
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: -593.262832723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5997 1.9712 -0.7769 2.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7895 -75.7188 -78.7711 9.1515 -6.7597 1.2506

JOB |

Energies

Energy Value Units
SCF Done: -593.262839158 Eh
Zero-point correction 0.212822 Eh
Thermal correction to Energy 0.225385 Eh
Thermal correction to Enthalpy 0.226329 Eh
Thermal correction to Gibbs Free Energy 0.173601 Eh
Sum of electronic and zero-point Energies -593.050018 Eh
Sum of electronic and thermal Energies -593.037454 Eh
Sum of electronic and thermal Enthalpies -593.036510 Eh
Sum of electronic and thermal Free Energies -593.089238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5590 1.9644 0.8231 2.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3350 -75.8435 -78.9543 -8.6488 -6.7915 -1.3804

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