GENERAL INFO

Title: 000198995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 4 O 1
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: -875.438284863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3713 -1.3496 0.4450 1.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5883 -110.3895 -121.3259 10.1140 -2.6220 -3.4754

JOB |

Energies

Energy Value Units
SCF Done: -875.438285983 Eh
Zero-point correction 0.310059 Eh
Thermal correction to Energy 0.327890 Eh
Thermal correction to Enthalpy 0.328834 Eh
Thermal correction to Gibbs Free Energy 0.262033 Eh
Sum of electronic and zero-point Energies -875.128227 Eh
Sum of electronic and thermal Energies -875.110396 Eh
Sum of electronic and thermal Enthalpies -875.109452 Eh
Sum of electronic and thermal Free Energies -875.176253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2838 -1.4291 -0.4559 1.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1238 -111.6490 -121.3337 -9.6063 -2.8462 3.2897

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