GENERAL INFO

Title: 000280531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N6O
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: -949.192912530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2931 1.1773 -0.6848 7.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7909 -111.6039 -129.6787 -2.6862 -6.8863 0.1853

JOB |

Energies

Energy Value Units
SCF Done: -949.192891808 Eh
Zero-point correction 0.357632 Eh
Thermal correction to Energy 0.379402 Eh
Thermal correction to Enthalpy 0.380346 Eh
Thermal correction to Gibbs Free Energy 0.306176 Eh
Sum of electronic and zero-point Energies -948.835260 Eh
Sum of electronic and thermal Energies -948.813490 Eh
Sum of electronic and thermal Enthalpies -948.812546 Eh
Sum of electronic and thermal Free Energies -948.886715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2134 -1.7373 0.0247 7.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2852 -111.9260 -130.3155 1.1316 5.3879 1.6965

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