GENERAL INFO

Title: 000213118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N4O2
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: -1066.03574870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5147 -127.8654 -151.2224 23.3598 -0.0060 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1066.03574796 Eh
Zero-point correction 0.350875 Eh
Thermal correction to Energy 0.374855 Eh
Thermal correction to Enthalpy 0.375799 Eh
Thermal correction to Gibbs Free Energy 0.293265 Eh
Sum of electronic and zero-point Energies -1065.684873 Eh
Sum of electronic and thermal Energies -1065.660893 Eh
Sum of electronic and thermal Enthalpies -1065.659949 Eh
Sum of electronic and thermal Free Energies -1065.742483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5509 -127.8292 -151.2224 23.3678 0.0060 0.0010

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