GENERAL INFO

Title: 000070994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46604
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: -593.297045130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6932 -1.9567 -0.1856 5.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2750 -74.5994 -80.4158 7.7524 0.5454 0.3135

JOB |

Energies

Energy Value Units
SCF Done: -593.297054064 Eh
Zero-point correction 0.211540 Eh
Thermal correction to Energy 0.225078 Eh
Thermal correction to Enthalpy 0.226022 Eh
Thermal correction to Gibbs Free Energy 0.170996 Eh
Sum of electronic and zero-point Energies -593.085514 Eh
Sum of electronic and thermal Energies -593.071976 Eh
Sum of electronic and thermal Enthalpies -593.071032 Eh
Sum of electronic and thermal Free Energies -593.126058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6723 -2.0153 0.0134 5.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3012 -74.9075 -80.4289 -7.7883 -0.0100 0.0025

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