GENERAL INFO

Title: 000097208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 4 O 2
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: -912.615142147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0512 -0.4543 -0.8420 5.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2213 -121.0193 -117.1510 0.6461 2.1981 -3.4908

JOB |

Energies

Energy Value Units
SCF Done: -912.615078755 Eh
Zero-point correction 0.309116 Eh
Thermal correction to Energy 0.327831 Eh
Thermal correction to Enthalpy 0.328775 Eh
Thermal correction to Gibbs Free Energy 0.260691 Eh
Sum of electronic and zero-point Energies -912.305963 Eh
Sum of electronic and thermal Energies -912.287248 Eh
Sum of electronic and thermal Enthalpies -912.286304 Eh
Sum of electronic and thermal Free Energies -912.354388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9800 -1.2256 -0.3597 5.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4681 -123.3642 -115.0434 1.8240 0.9191 0.7013

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