GENERAL INFO

Title: 000026634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 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: -690.017983729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2232 -0.5874 0.9585 3.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1097 -98.0094 -89.0521 1.1924 1.4518 4.2539

JOB |

Energies

Energy Value Units
SCF Done: -690.017983410 Eh
Zero-point correction 0.288756 Eh
Thermal correction to Energy 0.304233 Eh
Thermal correction to Enthalpy 0.305177 Eh
Thermal correction to Gibbs Free Energy 0.244464 Eh
Sum of electronic and zero-point Energies -689.729227 Eh
Sum of electronic and thermal Energies -689.713751 Eh
Sum of electronic and thermal Enthalpies -689.712806 Eh
Sum of electronic and thermal Free Energies -689.773520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2230 -0.6587 -0.9120 3.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1865 -97.9547 -89.0038 -0.9278 0.8369 -4.3272

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