GENERAL INFO

Title: 000280032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N4O
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: -838.634561587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3634 7.3381 1.0607 9.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0689 -111.3986 -117.3029 -11.9569 -2.8341 -0.6033

JOB |

Energies

Energy Value Units
SCF Done: -838.634513840 Eh
Zero-point correction 0.324472 Eh
Thermal correction to Energy 0.343463 Eh
Thermal correction to Enthalpy 0.344407 Eh
Thermal correction to Gibbs Free Energy 0.275517 Eh
Sum of electronic and zero-point Energies -838.310042 Eh
Sum of electronic and thermal Energies -838.291051 Eh
Sum of electronic and thermal Enthalpies -838.290107 Eh
Sum of electronic and thermal Free Energies -838.358996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3520 -7.0452 -2.3369 9.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2240 -112.4697 -117.4110 12.4115 5.3758 0.1470

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