GENERAL INFO

Title: 000030256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -824.208742230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8952 2.8305 0.2667 3.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7016 -108.3761 -106.5087 14.0605 8.6949 -2.5729

JOB |

Energies

Energy Value Units
SCF Done: -824.208733777 Eh
Zero-point correction 0.306893 Eh
Thermal correction to Energy 0.324497 Eh
Thermal correction to Enthalpy 0.325441 Eh
Thermal correction to Gibbs Free Energy 0.259179 Eh
Sum of electronic and zero-point Energies -823.901841 Eh
Sum of electronic and thermal Energies -823.884237 Eh
Sum of electronic and thermal Enthalpies -823.883293 Eh
Sum of electronic and thermal Free Energies -823.949555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8863 -2.8328 0.3024 3.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4063 -108.4053 -106.2805 14.4093 -8.5013 2.2119

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