GENERAL INFO

Title: 000155337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -800.271419266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7735 0.0731 -1.5982 1.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4664 -108.2067 -119.6943 9.0157 -7.8557 8.1432

JOB |

Energies

Energy Value Units
SCF Done: -800.271494415 Eh
Zero-point correction 0.302550 Eh
Thermal correction to Energy 0.320815 Eh
Thermal correction to Enthalpy 0.321760 Eh
Thermal correction to Gibbs Free Energy 0.254318 Eh
Sum of electronic and zero-point Energies -799.968945 Eh
Sum of electronic and thermal Energies -799.950679 Eh
Sum of electronic and thermal Enthalpies -799.949735 Eh
Sum of electronic and thermal Free Energies -800.017176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8118 -0.0193 -1.5807 1.7770

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2223 -109.1746 -120.2941 9.5674 7.3191 -8.8608

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