GENERAL INFO

Title: 000152076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 6
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: -795.465419558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0001 -0.3681 0.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7143 -88.7065 -105.1374 0.0004 0.0170 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -795.465419934 Eh
Zero-point correction 0.297913 Eh
Thermal correction to Energy 0.315394 Eh
Thermal correction to Enthalpy 0.316338 Eh
Thermal correction to Gibbs Free Energy 0.249238 Eh
Sum of electronic and zero-point Energies -795.167507 Eh
Sum of electronic and thermal Energies -795.150026 Eh
Sum of electronic and thermal Enthalpies -795.149082 Eh
Sum of electronic and thermal Free Energies -795.216182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0011 0.3682 0.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7064 -88.7145 -105.1493 0.0005 0.0058 0.0214

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