GENERAL INFO

Title: 000138981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71633
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: -593.304813207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1011 1.9247 0.0173 2.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0523 -84.2366 -71.0896 4.4840 0.0314 -0.1002

JOB |

Energies

Energy Value Units
SCF Done: -593.304820869 Eh
Zero-point correction 0.209861 Eh
Thermal correction to Energy 0.222131 Eh
Thermal correction to Enthalpy 0.223076 Eh
Thermal correction to Gibbs Free Energy 0.170447 Eh
Sum of electronic and zero-point Energies -593.094960 Eh
Sum of electronic and thermal Energies -593.082689 Eh
Sum of electronic and thermal Enthalpies -593.081745 Eh
Sum of electronic and thermal Free Energies -593.134374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0984 -1.9243 0.0899 2.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3497 -84.0405 -71.1189 -4.3193 0.2077 0.6240

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