GENERAL INFO

Title: 000260603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N6O
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: -1102.54004572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3857 7.7577 -0.8841 7.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6216 -146.2275 -146.3730 -10.5163 -5.6365 0.9007

JOB |

Energies

Energy Value Units
SCF Done: -1102.54000322 Eh
Zero-point correction 0.400473 Eh
Thermal correction to Energy 0.427079 Eh
Thermal correction to Enthalpy 0.428023 Eh
Thermal correction to Gibbs Free Energy 0.340576 Eh
Sum of electronic and zero-point Energies -1102.139530 Eh
Sum of electronic and thermal Energies -1102.112924 Eh
Sum of electronic and thermal Enthalpies -1102.111980 Eh
Sum of electronic and thermal Free Energies -1102.199427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5635 -7.7544 0.5502 7.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7998 -147.2588 -146.7937 8.2636 3.3248 0.0537

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