GENERAL INFO

Title: 000106664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -1009.17762816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5646 2.7692 -3.3535 4.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7857 -118.8901 -117.1293 0.1516 -1.1042 -0.8592

JOB |

Energies

Energy Value Units
SCF Done: -1009.17757681 Eh
Zero-point correction 0.264495 Eh
Thermal correction to Energy 0.285498 Eh
Thermal correction to Enthalpy 0.286443 Eh
Thermal correction to Gibbs Free Energy 0.209033 Eh
Sum of electronic and zero-point Energies -1008.913082 Eh
Sum of electronic and thermal Energies -1008.892078 Eh
Sum of electronic and thermal Enthalpies -1008.891134 Eh
Sum of electronic and thermal Free Energies -1008.968544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1052 3.0415 3.2997 4.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5895 -118.2625 -117.2045 0.8862 -0.4457 1.2040

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