GENERAL INFO

Title: 000034438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21239
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: -593.266609228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 -3.7482 -1.0893 3.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2045 -68.5741 -79.0533 -1.6092 6.7564 1.3779

JOB |

Energies

Energy Value Units
SCF Done: -593.266615479 Eh
Zero-point correction 0.212818 Eh
Thermal correction to Energy 0.225359 Eh
Thermal correction to Enthalpy 0.226303 Eh
Thermal correction to Gibbs Free Energy 0.173676 Eh
Sum of electronic and zero-point Energies -593.053797 Eh
Sum of electronic and thermal Energies -593.041257 Eh
Sum of electronic and thermal Enthalpies -593.040313 Eh
Sum of electronic and thermal Free Energies -593.092939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0219 -3.7188 1.1856 3.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9871 -69.3719 -79.1990 2.0447 6.6260 -1.5609

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