GENERAL INFO

Title: 000160215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 6 O 3
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: -1251.59272505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9549 -5.1802 0.2266 7.1720

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4514 -169.7854 -158.7532 -6.1868 -1.9217 -0.3812

JOB |

Energies

Energy Value Units
SCF Done: -1251.59266754 Eh
Zero-point correction 0.391398 Eh
Thermal correction to Energy 0.415314 Eh
Thermal correction to Enthalpy 0.416259 Eh
Thermal correction to Gibbs Free Energy 0.335237 Eh
Sum of electronic and zero-point Energies -1251.201269 Eh
Sum of electronic and thermal Energies -1251.177353 Eh
Sum of electronic and thermal Enthalpies -1251.176409 Eh
Sum of electronic and thermal Free Energies -1251.257430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6718 -7.1408 -0.0011 7.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6081 -175.7980 -159.1143 2.2305 -1.8350 1.1587

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