GENERAL INFO

Title: 000154572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 4
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: -761.058030053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0014 -0.0119 0.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5130 -91.2335 -114.5008 13.8165 0.6705 -0.6154

JOB |

Energies

Energy Value Units
SCF Done: -761.058005232 Eh
Zero-point correction 0.273798 Eh
Thermal correction to Energy 0.291294 Eh
Thermal correction to Enthalpy 0.292238 Eh
Thermal correction to Gibbs Free Energy 0.227595 Eh
Sum of electronic and zero-point Energies -760.784207 Eh
Sum of electronic and thermal Energies -760.766712 Eh
Sum of electronic and thermal Enthalpies -760.765767 Eh
Sum of electronic and thermal Free Energies -760.830410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0019 0.0118 0.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2555 -93.4548 -114.5384 -10.5787 -0.0255 0.0173

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