GENERAL INFO

Title: 000270082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO6
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: -1010.42640445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5486 -0.1778 -2.6786 3.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3862 -115.5228 -117.3738 9.0385 -12.6087 6.9666

JOB |

Energies

Energy Value Units
SCF Done: -1010.42628861 Eh
Zero-point correction 0.291660 Eh
Thermal correction to Energy 0.311100 Eh
Thermal correction to Enthalpy 0.312044 Eh
Thermal correction to Gibbs Free Energy 0.243125 Eh
Sum of electronic and zero-point Energies -1010.134628 Eh
Sum of electronic and thermal Energies -1010.115189 Eh
Sum of electronic and thermal Enthalpies -1010.114245 Eh
Sum of electronic and thermal Free Energies -1010.183164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2985 0.5019 -2.8570 3.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7137 -113.5322 -124.4700 3.6218 11.0903 -8.1487

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