GENERAL INFO

Title: 000178755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 6 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: -1477.10151115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1535 -10.2039 -2.0606 10.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6625 -211.9705 -169.6049 0.4366 -25.2233 -24.9072

JOB |

Energies

Energy Value Units
SCF Done: -1477.10152277 Eh
Zero-point correction 0.404553 Eh
Thermal correction to Energy 0.431272 Eh
Thermal correction to Enthalpy 0.432216 Eh
Thermal correction to Gibbs Free Energy 0.347649 Eh
Sum of electronic and zero-point Energies -1476.696970 Eh
Sum of electronic and thermal Energies -1476.670251 Eh
Sum of electronic and thermal Enthalpies -1476.669307 Eh
Sum of electronic and thermal Free Energies -1476.753874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3839 -10.4962 -0.9661 10.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7841 -224.0761 -169.6008 -3.2975 -11.5635 7.5288

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