GENERAL INFO

Title: 000033372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -784.949838958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0301 3.4453 0.0469 6.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7835 -90.0912 -105.5001 -2.9967 0.7532 -0.2858

JOB |

Energies

Energy Value Units
SCF Done: -784.949832088 Eh
Zero-point correction 0.274635 Eh
Thermal correction to Energy 0.293196 Eh
Thermal correction to Enthalpy 0.294140 Eh
Thermal correction to Gibbs Free Energy 0.226285 Eh
Sum of electronic and zero-point Energies -784.675197 Eh
Sum of electronic and thermal Energies -784.656636 Eh
Sum of electronic and thermal Enthalpies -784.655692 Eh
Sum of electronic and thermal Free Energies -784.723547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0466 -3.4165 -0.0028 6.9450

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3276 -90.5198 -105.5450 -3.4768 -0.0405 0.0391

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