GENERAL INFO

Title: 000027471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 O 7
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: -1218.00133541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4117 3.2044 1.7310 6.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9701 -142.7489 -145.8462 -6.2767 -11.0785 -0.7905

JOB |

Energies

Energy Value Units
SCF Done: -1218.00134272 Eh
Zero-point correction 0.340532 Eh
Thermal correction to Energy 0.364917 Eh
Thermal correction to Enthalpy 0.365861 Eh
Thermal correction to Gibbs Free Energy 0.282548 Eh
Sum of electronic and zero-point Energies -1217.660811 Eh
Sum of electronic and thermal Energies -1217.636426 Eh
Sum of electronic and thermal Enthalpies -1217.635482 Eh
Sum of electronic and thermal Free Energies -1217.718794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3909 -3.6689 -0.1729 6.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8406 -144.1832 -144.7107 11.7628 7.0140 -1.6186

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