GENERAL INFO

Title: 000039131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26483
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: -689.966091015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5267 -2.8527 -2.7513 3.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4307 -93.0035 -95.3643 -1.1245 1.6036 1.8764

JOB |

Energies

Energy Value Units
SCF Done: -689.966150942 Eh
Zero-point correction 0.285465 Eh
Thermal correction to Energy 0.301758 Eh
Thermal correction to Enthalpy 0.302702 Eh
Thermal correction to Gibbs Free Energy 0.241588 Eh
Sum of electronic and zero-point Energies -689.680686 Eh
Sum of electronic and thermal Energies -689.664393 Eh
Sum of electronic and thermal Enthalpies -689.663449 Eh
Sum of electronic and thermal Free Energies -689.724563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1543 3.8006 -0.4566 3.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4613 -92.0984 -96.0079 0.8454 -0.9832 -1.9282

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