GENERAL INFO

Title: 000253013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158640
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: -1010.43571468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4680 0.9948 -4.9220 6.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5363 -121.6483 -114.9035 -7.3454 12.1389 -3.1104

JOB |

Energies

Energy Value Units
SCF Done: -1010.43572591 Eh
Zero-point correction 0.293204 Eh
Thermal correction to Energy 0.311769 Eh
Thermal correction to Enthalpy 0.312713 Eh
Thermal correction to Gibbs Free Energy 0.246317 Eh
Sum of electronic and zero-point Energies -1010.142522 Eh
Sum of electronic and thermal Energies -1010.123957 Eh
Sum of electronic and thermal Enthalpies -1010.123012 Eh
Sum of electronic and thermal Free Energies -1010.189409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2456 5.0744 0.9787 6.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7476 -117.2241 -121.9722 -10.8380 -7.3445 2.0456

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