GENERAL INFO

Title: 000283068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO3
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: -824.203602893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3075 -0.9257 0.0451 1.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6219 -117.8456 -101.9343 3.3102 -0.9606 0.7859

JOB |

Energies

Energy Value Units
SCF Done: -824.203589906 Eh
Zero-point correction 0.307489 Eh
Thermal correction to Energy 0.324279 Eh
Thermal correction to Enthalpy 0.325223 Eh
Thermal correction to Gibbs Free Energy 0.262453 Eh
Sum of electronic and zero-point Energies -823.896101 Eh
Sum of electronic and thermal Energies -823.879311 Eh
Sum of electronic and thermal Enthalpies -823.878367 Eh
Sum of electronic and thermal Free Energies -823.941137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3256 -0.8988 0.0593 1.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7348 -117.7217 -101.9487 3.7017 -0.8732 0.7789

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