GENERAL INFO

Title: 000149585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1256.00070836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0412 -0.0113 -2.2750 3.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8041 -112.8612 -153.0393 -18.5064 18.2524 2.2756

JOB |

Energies

Energy Value Units
SCF Done: -1256.00071139 Eh
Zero-point correction 0.334272 Eh
Thermal correction to Energy 0.358273 Eh
Thermal correction to Enthalpy 0.359217 Eh
Thermal correction to Gibbs Free Energy 0.278677 Eh
Sum of electronic and zero-point Energies -1255.666439 Eh
Sum of electronic and thermal Energies -1255.642438 Eh
Sum of electronic and thermal Enthalpies -1255.641494 Eh
Sum of electronic and thermal Free Energies -1255.722035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0512 0.0318 2.2613 3.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8831 -111.9608 -153.2843 16.4982 18.1447 -1.3273

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