GENERAL INFO

Title: 000296058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186520
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: -973.382890133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7550 -0.1622 -1.4634 3.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2814 -102.6346 -121.6855 -0.9411 -1.5275 -9.4611

JOB |

Energies

Energy Value Units
SCF Done: -973.382826210 Eh
Zero-point correction 0.291117 Eh
Thermal correction to Energy 0.310873 Eh
Thermal correction to Enthalpy 0.311817 Eh
Thermal correction to Gibbs Free Energy 0.240248 Eh
Sum of electronic and zero-point Energies -973.091710 Eh
Sum of electronic and thermal Energies -973.071954 Eh
Sum of electronic and thermal Enthalpies -973.071009 Eh
Sum of electronic and thermal Free Energies -973.142578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7219 0.0614 -1.5307 3.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4039 -98.7605 -124.9348 0.0133 -0.1958 -0.0057

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