GENERAL INFO

Title: 000264675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N7O
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: -1156.71749733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3063 5.1921 -0.3018 5.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1357 -145.3080 -155.8054 13.3516 -1.4086 0.4898

JOB |

Energies

Energy Value Units
SCF Done: -1156.71755075 Eh
Zero-point correction 0.401072 Eh
Thermal correction to Energy 0.424572 Eh
Thermal correction to Enthalpy 0.425516 Eh
Thermal correction to Gibbs Free Energy 0.344924 Eh
Sum of electronic and zero-point Energies -1156.316479 Eh
Sum of electronic and thermal Energies -1156.292979 Eh
Sum of electronic and thermal Enthalpies -1156.292035 Eh
Sum of electronic and thermal Free Energies -1156.372627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7097 5.0020 -0.0142 5.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9542 -143.0232 -155.7058 -15.7111 -0.6047 -1.3708

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