GENERAL INFO

Title: 000043269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -632.568860869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2695 -3.8938 0.0106 6.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1447 -84.2127 -87.1285 -12.9201 -1.1917 -0.6421

JOB |

Energies

Energy Value Units
SCF Done: -632.568837108 Eh
Zero-point correction 0.241052 Eh
Thermal correction to Energy 0.255263 Eh
Thermal correction to Enthalpy 0.256208 Eh
Thermal correction to Gibbs Free Energy 0.198899 Eh
Sum of electronic and zero-point Energies -632.327785 Eh
Sum of electronic and thermal Energies -632.313574 Eh
Sum of electronic and thermal Enthalpies -632.312629 Eh
Sum of electronic and thermal Free Energies -632.369938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6921 -3.2451 0.0026 6.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9853 -80.4835 -87.1336 12.4360 -0.0043 -0.0041

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