GENERAL INFO

Title: 000121160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92630
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: -824.204026588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5435 -1.1220 0.2233 4.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5012 -110.7279 -108.7207 -0.5478 2.4223 2.5420

JOB |

Energies

Energy Value Units
SCF Done: -824.204016931 Eh
Zero-point correction 0.307026 Eh
Thermal correction to Energy 0.324506 Eh
Thermal correction to Enthalpy 0.325450 Eh
Thermal correction to Gibbs Free Energy 0.259917 Eh
Sum of electronic and zero-point Energies -823.896991 Eh
Sum of electronic and thermal Energies -823.879511 Eh
Sum of electronic and thermal Enthalpies -823.878566 Eh
Sum of electronic and thermal Free Energies -823.944100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5370 -1.1499 0.2152 4.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5366 -110.8170 -108.6563 -0.3909 2.3398 2.5242

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