GENERAL INFO

Title: 000178759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 6 O 5
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: -1401.96480872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1720 -0.7645 -0.2985 2.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7136 -175.4960 -176.1091 -24.2511 -0.1549 -16.5786

JOB |

Energies

Energy Value Units
SCF Done: -1401.96473880 Eh
Zero-point correction 0.401044 Eh
Thermal correction to Energy 0.426056 Eh
Thermal correction to Enthalpy 0.427000 Eh
Thermal correction to Gibbs Free Energy 0.345354 Eh
Sum of electronic and zero-point Energies -1401.563695 Eh
Sum of electronic and thermal Energies -1401.538683 Eh
Sum of electronic and thermal Enthalpies -1401.537739 Eh
Sum of electronic and thermal Free Energies -1401.619385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2030 -0.6229 0.3934 2.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7006 -176.4045 -177.6849 21.3009 -1.9620 15.9625

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