GENERAL INFO

Title: 000284202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO6
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: -1048.54288935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4401 -2.4748 1.9784 3.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9487 -108.6886 -118.0018 -7.8583 3.8928 6.0270

JOB |

Energies

Energy Value Units
SCF Done: -1048.54286734 Eh
Zero-point correction 0.295880 Eh
Thermal correction to Energy 0.316932 Eh
Thermal correction to Enthalpy 0.317876 Eh
Thermal correction to Gibbs Free Energy 0.242809 Eh
Sum of electronic and zero-point Energies -1048.246987 Eh
Sum of electronic and thermal Energies -1048.225935 Eh
Sum of electronic and thermal Enthalpies -1048.224991 Eh
Sum of electronic and thermal Free Energies -1048.300058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2061 -1.9370 2.7161 3.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0963 -108.0177 -120.6114 -9.0244 5.7735 1.7681

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