GENERAL INFO

Title: 000220579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO5
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: -973.269257102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9505 5.5906 -1.7344 6.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4128 -107.6702 -119.7467 -5.7685 0.4708 6.2866

JOB |

Energies

Energy Value Units
SCF Done: -973.269348144 Eh
Zero-point correction 0.289404 Eh
Thermal correction to Energy 0.310015 Eh
Thermal correction to Enthalpy 0.310959 Eh
Thermal correction to Gibbs Free Energy 0.236843 Eh
Sum of electronic and zero-point Energies -972.979944 Eh
Sum of electronic and thermal Energies -972.959333 Eh
Sum of electronic and thermal Enthalpies -972.958389 Eh
Sum of electronic and thermal Free Energies -973.032505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2995 5.7423 -1.8457 6.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9761 -106.5837 -120.4102 -4.1791 1.3630 6.6584

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