GENERAL INFO

Title: 000015986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 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: -1103.80452798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2841 -2.3799 1.3812 2.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4350 -116.0051 -132.9902 -21.3004 -1.9214 -3.5318

JOB |

Energies

Energy Value Units
SCF Done: -1103.80447297 Eh
Zero-point correction 0.315375 Eh
Thermal correction to Energy 0.336474 Eh
Thermal correction to Enthalpy 0.337419 Eh
Thermal correction to Gibbs Free Energy 0.260462 Eh
Sum of electronic and zero-point Energies -1103.489097 Eh
Sum of electronic and thermal Energies -1103.467999 Eh
Sum of electronic and thermal Enthalpies -1103.467054 Eh
Sum of electronic and thermal Free Energies -1103.544011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4440 2.2054 1.6110 2.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1969 -120.0485 -132.0888 -20.6875 -0.4628 5.4343

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