GENERAL INFO

Title: 000062558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 4
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: -937.259813545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2037 0.0948 -0.7935 1.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3069 -127.6758 -120.0769 -6.2468 10.8168 11.4845

JOB |

Energies

Energy Value Units
SCF Done: -937.259804364 Eh
Zero-point correction 0.313835 Eh
Thermal correction to Energy 0.333837 Eh
Thermal correction to Enthalpy 0.334782 Eh
Thermal correction to Gibbs Free Energy 0.261152 Eh
Sum of electronic and zero-point Energies -936.945970 Eh
Sum of electronic and thermal Energies -936.925967 Eh
Sum of electronic and thermal Enthalpies -936.925023 Eh
Sum of electronic and thermal Free Energies -936.998653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1950 -0.3376 0.7387 1.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4850 -133.2733 -115.2094 8.3398 -8.4796 9.0002

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