GENERAL INFO

Title: 000294493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO5
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: -935.254913347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4138 -1.1335 1.0317 2.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3756 -122.9932 -107.7612 -3.9471 2.4418 -2.8620

JOB |

Energies

Energy Value Units
SCF Done: -935.254947316 Eh
Zero-point correction 0.282098 Eh
Thermal correction to Energy 0.303136 Eh
Thermal correction to Enthalpy 0.304080 Eh
Thermal correction to Gibbs Free Energy 0.230639 Eh
Sum of electronic and zero-point Energies -934.972849 Eh
Sum of electronic and thermal Energies -934.951811 Eh
Sum of electronic and thermal Enthalpies -934.950867 Eh
Sum of electronic and thermal Free Energies -935.024309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5716 0.9087 -1.0269 2.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1066 -123.8080 -107.4002 0.8318 1.0087 -0.3633

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