GENERAL INFO

Title: 000043704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 6
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: -1048.45141024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7191 -0.0013 -0.0048 8.7191

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8748 -122.1475 -119.8853 -0.0006 -0.0208 0.9380

JOB |

Energies

Energy Value Units
SCF Done: -1048.45140530 Eh
Zero-point correction 0.292205 Eh
Thermal correction to Energy 0.314322 Eh
Thermal correction to Enthalpy 0.315267 Eh
Thermal correction to Gibbs Free Energy 0.237972 Eh
Sum of electronic and zero-point Energies -1048.159201 Eh
Sum of electronic and thermal Energies -1048.137083 Eh
Sum of electronic and thermal Enthalpies -1048.136139 Eh
Sum of electronic and thermal Free Energies -1048.213433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0066 -8.7190 -0.0018 8.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0024 -136.9558 -120.0294 0.0096 -1.0892 -0.0179

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