GENERAL INFO

Title: 000148701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -838.372932990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.1115 0.0002 2.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2510 -112.6880 -124.1977 0.0021 -0.6974 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -838.372933432 Eh
Zero-point correction 0.309309 Eh
Thermal correction to Energy 0.327951 Eh
Thermal correction to Enthalpy 0.328895 Eh
Thermal correction to Gibbs Free Energy 0.262343 Eh
Sum of electronic and zero-point Energies -838.063625 Eh
Sum of electronic and thermal Energies -838.044982 Eh
Sum of electronic and thermal Enthalpies -838.044038 Eh
Sum of electronic and thermal Free Energies -838.110590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.1115 0.0000 2.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2444 -113.0505 -124.2044 0.0000 -0.1181 -0.0002

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