GENERAL INFO

Title: 000033551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21762
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: -689.971825232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1447 2.5241 -0.2331 6.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8487 -89.3841 -99.5520 15.2983 3.3763 -1.5203

JOB |

Energies

Energy Value Units
SCF Done: -689.971792751 Eh
Zero-point correction 0.286893 Eh
Thermal correction to Energy 0.302450 Eh
Thermal correction to Enthalpy 0.303394 Eh
Thermal correction to Gibbs Free Energy 0.243026 Eh
Sum of electronic and zero-point Energies -689.684900 Eh
Sum of electronic and thermal Energies -689.669343 Eh
Sum of electronic and thermal Enthalpies -689.668398 Eh
Sum of electronic and thermal Free Energies -689.728767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1151 2.6051 0.0476 6.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9675 -89.5649 -99.8428 15.4922 5.0301 -0.9945

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