GENERAL INFO

Title: 000130308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1124.58939526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3410 0.7262 1.0117 3.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8470 -122.9658 -140.6750 -10.8997 -11.9593 6.3136

JOB |

Energies

Energy Value Units
SCF Done: -1124.58943212 Eh
Zero-point correction 0.307137 Eh
Thermal correction to Energy 0.328538 Eh
Thermal correction to Enthalpy 0.329482 Eh
Thermal correction to Gibbs Free Energy 0.255220 Eh
Sum of electronic and zero-point Energies -1124.282295 Eh
Sum of electronic and thermal Energies -1124.260894 Eh
Sum of electronic and thermal Enthalpies -1124.259950 Eh
Sum of electronic and thermal Free Energies -1124.334213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3179 1.0055 -0.8299 3.5649

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1105 -121.9095 -142.2903 12.6338 -9.7377 -2.1398

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