GENERAL INFO

Title: 000162300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 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: -841.237713099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4838 3.3397 1.1021 3.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3312 -112.3663 -106.7974 -3.4379 -6.7931 5.0859

JOB |

Energies

Energy Value Units
SCF Done: -841.237698561 Eh
Zero-point correction 0.302996 Eh
Thermal correction to Energy 0.321176 Eh
Thermal correction to Enthalpy 0.322120 Eh
Thermal correction to Gibbs Free Energy 0.254034 Eh
Sum of electronic and zero-point Energies -840.934703 Eh
Sum of electronic and thermal Energies -840.916523 Eh
Sum of electronic and thermal Enthalpies -840.915578 Eh
Sum of electronic and thermal Free Energies -840.983664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1071 3.5056 -0.5518 3.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0464 -105.7540 -112.5458 -6.7670 -3.3184 4.9623

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