GENERAL INFO

Title: 000229733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N4
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: -914.531464774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7994 0.4180 -1.4826 6.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1141 -114.2898 -134.3348 -18.1669 -1.2028 -5.7530

JOB |

Energies

Energy Value Units
SCF Done: -914.531439012 Eh
Zero-point correction 0.324658 Eh
Thermal correction to Energy 0.342844 Eh
Thermal correction to Enthalpy 0.343788 Eh
Thermal correction to Gibbs Free Energy 0.276499 Eh
Sum of electronic and zero-point Energies -914.206781 Eh
Sum of electronic and thermal Energies -914.188595 Eh
Sum of electronic and thermal Enthalpies -914.187651 Eh
Sum of electronic and thermal Free Energies -914.254940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8734 -0.6552 1.0409 6.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3741 -113.0486 -135.3221 17.8341 5.8712 -0.6657

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