GENERAL INFO

Title: 000070340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47169
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: -593.224759071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6062 3.8785 -0.0006 5.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5109 -79.3087 -78.4598 8.6148 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -593.224750173 Eh
Zero-point correction 0.210290 Eh
Thermal correction to Energy 0.223374 Eh
Thermal correction to Enthalpy 0.224319 Eh
Thermal correction to Gibbs Free Energy 0.169409 Eh
Sum of electronic and zero-point Energies -593.014460 Eh
Sum of electronic and thermal Energies -593.001376 Eh
Sum of electronic and thermal Enthalpies -593.000432 Eh
Sum of electronic and thermal Free Energies -593.055341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4033 4.0579 0.0006 5.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9945 -79.7983 -78.4596 -8.5818 -0.0001 -0.0003

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