GENERAL INFO

Title: 000168683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -1049.72201008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1482 0.6721 -0.4207 1.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4845 -92.1695 -121.1068 1.0704 2.5506 -3.4747

JOB |

Energies

Energy Value Units
SCF Done: -1049.72200896 Eh
Zero-point correction 0.314569 Eh
Thermal correction to Energy 0.337497 Eh
Thermal correction to Enthalpy 0.338441 Eh
Thermal correction to Gibbs Free Energy 0.259269 Eh
Sum of electronic and zero-point Energies -1049.407440 Eh
Sum of electronic and thermal Energies -1049.384512 Eh
Sum of electronic and thermal Enthalpies -1049.383567 Eh
Sum of electronic and thermal Free Energies -1049.462740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1396 -0.6954 -0.4064 1.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3772 -91.8525 -121.6560 0.7580 -3.1368 2.0655

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