GENERAL INFO

Title: 000271686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N2O6
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: -1259.63048516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5078 1.9570 7.2010 7.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5072 -151.2390 -150.8025 -21.6228 10.4535 4.7671

JOB |

Energies

Energy Value Units
SCF Done: -1259.63049438 Eh
Zero-point correction 0.400304 Eh
Thermal correction to Energy 0.428498 Eh
Thermal correction to Enthalpy 0.429442 Eh
Thermal correction to Gibbs Free Energy 0.334911 Eh
Sum of electronic and zero-point Energies -1259.230191 Eh
Sum of electronic and thermal Energies -1259.201996 Eh
Sum of electronic and thermal Enthalpies -1259.201052 Eh
Sum of electronic and thermal Free Energies -1259.295583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1211 -2.3930 -6.9088 7.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1211 -145.5433 -154.2035 15.9520 -13.5358 4.3090

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