GENERAL INFO

Title: 000149425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84113
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: -824.208300378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7909 1.5113 -1.7023 3.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1242 -110.6409 -110.0936 -7.2861 -2.7972 -5.0154

JOB |

Energies

Energy Value Units
SCF Done: -824.208292143 Eh
Zero-point correction 0.305193 Eh
Thermal correction to Energy 0.323647 Eh
Thermal correction to Enthalpy 0.324592 Eh
Thermal correction to Gibbs Free Energy 0.256035 Eh
Sum of electronic and zero-point Energies -823.903100 Eh
Sum of electronic and thermal Energies -823.884645 Eh
Sum of electronic and thermal Enthalpies -823.883701 Eh
Sum of electronic and thermal Free Energies -823.952257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8751 1.4371 1.6242 3.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0523 -109.9534 -110.5927 8.6558 -2.8317 4.7894

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