GENERAL INFO

Title: 000292446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO5
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: -974.502362754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1393 -3.1125 3.7497 6.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4195 -117.5387 -120.8198 9.7751 -8.4011 1.7428

JOB |

Energies

Energy Value Units
SCF Done: -974.502280359 Eh
Zero-point correction 0.312333 Eh
Thermal correction to Energy 0.333861 Eh
Thermal correction to Enthalpy 0.334806 Eh
Thermal correction to Gibbs Free Energy 0.257918 Eh
Sum of electronic and zero-point Energies -974.189947 Eh
Sum of electronic and thermal Energies -974.168419 Eh
Sum of electronic and thermal Enthalpies -974.167475 Eh
Sum of electronic and thermal Free Energies -974.244362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3500 -3.4583 3.1625 6.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9637 -117.1305 -120.8934 13.2473 -6.1731 2.5731

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