GENERAL INFO

Title: 000150085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100171
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: -761.068786809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0568 -1.2090 0.3966 5.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0626 -88.7203 -114.1290 -0.5458 3.0793 0.2979

JOB |

Energies

Energy Value Units
SCF Done: -761.068808859 Eh
Zero-point correction 0.274427 Eh
Thermal correction to Energy 0.291889 Eh
Thermal correction to Enthalpy 0.292833 Eh
Thermal correction to Gibbs Free Energy 0.227488 Eh
Sum of electronic and zero-point Energies -760.794382 Eh
Sum of electronic and thermal Energies -760.776920 Eh
Sum of electronic and thermal Enthalpies -760.775975 Eh
Sum of electronic and thermal Free Energies -760.841320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1403 -0.8441 -0.2386 5.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8699 -88.7182 -114.3153 -0.9699 1.2446 0.2108

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