GENERAL INFO

Title: 000018887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 4 O 2
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: -912.469730559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9114 6.1196 0.9409 8.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3474 -112.5221 -116.3596 -18.7141 -4.7571 4.2456

JOB |

Energies

Energy Value Units
SCF Done: -912.469754746 Eh
Zero-point correction 0.308500 Eh
Thermal correction to Energy 0.326172 Eh
Thermal correction to Enthalpy 0.327116 Eh
Thermal correction to Gibbs Free Energy 0.261506 Eh
Sum of electronic and zero-point Energies -912.161254 Eh
Sum of electronic and thermal Energies -912.143583 Eh
Sum of electronic and thermal Enthalpies -912.142639 Eh
Sum of electronic and thermal Free Energies -912.208249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8751 6.1823 -0.7340 8.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3670 -110.5770 -118.0771 -19.6359 0.7770 3.8303

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