GENERAL INFO

Title: 000140866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 5
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: -935.319694255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3890 6.5435 -1.0407 6.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5475 -109.5326 -116.4807 1.1498 8.8377 1.5125

JOB |

Energies

Energy Value Units
SCF Done: -935.319646677 Eh
Zero-point correction 0.282766 Eh
Thermal correction to Energy 0.304175 Eh
Thermal correction to Enthalpy 0.305119 Eh
Thermal correction to Gibbs Free Energy 0.228910 Eh
Sum of electronic and zero-point Energies -935.036880 Eh
Sum of electronic and thermal Energies -935.015472 Eh
Sum of electronic and thermal Enthalpies -935.014528 Eh
Sum of electronic and thermal Free Energies -935.090737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9811 -6.5575 1.3660 6.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4659 -112.3834 -116.6335 -1.8213 -6.5457 -2.0398

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