GENERAL INFO

Title: 000020352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 1
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: -519.339123401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1507 1.6597 -0.1722 2.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9288 -68.0242 -77.7455 0.5713 0.1805 -0.7123

JOB |

Energies

Energy Value Units
SCF Done: -519.339113056 Eh
Zero-point correction 0.229746 Eh
Thermal correction to Energy 0.242833 Eh
Thermal correction to Enthalpy 0.243777 Eh
Thermal correction to Gibbs Free Energy 0.189647 Eh
Sum of electronic and zero-point Energies -519.109367 Eh
Sum of electronic and thermal Energies -519.096280 Eh
Sum of electronic and thermal Enthalpies -519.095336 Eh
Sum of electronic and thermal Free Energies -519.149466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1547 -1.6658 -0.0026 2.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5840 -68.0258 -77.7947 0.3642 0.0367 -0.0098

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