GENERAL INFO

Title: 000103061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1327.68013144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3496 0.1642 6.4736 14.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4625 -168.4721 -164.6932 -41.0400 -14.6658 -14.5194

JOB |

Energies

Energy Value Units
SCF Done: -1327.68012036 Eh
Zero-point correction 0.397064 Eh
Thermal correction to Energy 0.424395 Eh
Thermal correction to Enthalpy 0.425339 Eh
Thermal correction to Gibbs Free Energy 0.333539 Eh
Sum of electronic and zero-point Energies -1327.283056 Eh
Sum of electronic and thermal Energies -1327.255725 Eh
Sum of electronic and thermal Enthalpies -1327.254781 Eh
Sum of electronic and thermal Free Energies -1327.346582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2469 2.3144 -6.2674 14.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.3466 -155.0901 -175.0844 29.6268 28.8111 -9.3717

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