GENERAL INFO

Title: 000145093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -762.257024540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0103 0.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3767 -101.4652 -113.0574 5.9157 0.7059 -0.7505

JOB |

Energies

Energy Value Units
SCF Done: -762.256964636 Eh
Zero-point correction 0.297381 Eh
Thermal correction to Energy 0.315409 Eh
Thermal correction to Enthalpy 0.316354 Eh
Thermal correction to Gibbs Free Energy 0.250428 Eh
Sum of electronic and zero-point Energies -761.959583 Eh
Sum of electronic and thermal Energies -761.941555 Eh
Sum of electronic and thermal Enthalpies -761.940611 Eh
Sum of electronic and thermal Free Energies -762.006537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0008 0.0102 0.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1269 -101.6463 -113.1293 -4.8679 -0.0451 -0.0145

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