GENERAL INFO

Title: 000147355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 3
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: -823.008646472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3069 2.9826 -0.5417 3.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8441 -109.8858 -107.1992 3.7555 2.6381 -0.9499

JOB |

Energies

Energy Value Units
SCF Done: -823.008638511 Eh
Zero-point correction 0.284612 Eh
Thermal correction to Energy 0.300577 Eh
Thermal correction to Enthalpy 0.301521 Eh
Thermal correction to Gibbs Free Energy 0.238301 Eh
Sum of electronic and zero-point Energies -822.724026 Eh
Sum of electronic and thermal Energies -822.708061 Eh
Sum of electronic and thermal Enthalpies -822.707117 Eh
Sum of electronic and thermal Free Energies -822.770338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3258 -2.9825 0.4945 3.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4154 -110.1477 -107.2834 -3.8373 -2.4709 -1.0348

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