GENERAL INFO

Title: 000083769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55202
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: -593.295710872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3254 -0.8320 0.0284 3.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5550 -79.7916 -77.9693 -5.7950 0.1268 -0.4135

JOB |

Energies

Energy Value Units
SCF Done: -593.295687334 Eh
Zero-point correction 0.211672 Eh
Thermal correction to Energy 0.224835 Eh
Thermal correction to Enthalpy 0.225779 Eh
Thermal correction to Gibbs Free Energy 0.169697 Eh
Sum of electronic and zero-point Energies -593.084015 Eh
Sum of electronic and thermal Energies -593.070853 Eh
Sum of electronic and thermal Enthalpies -593.069908 Eh
Sum of electronic and thermal Free Energies -593.125990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3389 -0.7752 -0.0411 3.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9511 -80.0176 -77.9493 5.5469 0.1770 0.2810

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