GENERAL INFO

Title: 000081809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52753
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: -875.380435618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6251 0.4878 -0.0730 10.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8618 -104.4427 -122.2536 -2.6428 -0.9560 3.9370

JOB |

Energies

Energy Value Units
SCF Done: -875.380438216 Eh
Zero-point correction 0.306551 Eh
Thermal correction to Energy 0.325416 Eh
Thermal correction to Enthalpy 0.326360 Eh
Thermal correction to Gibbs Free Energy 0.257787 Eh
Sum of electronic and zero-point Energies -875.073888 Eh
Sum of electronic and thermal Energies -875.055022 Eh
Sum of electronic and thermal Enthalpies -875.054078 Eh
Sum of electronic and thermal Free Energies -875.122651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6203 0.5759 0.1052 10.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6007 -104.5469 -122.2187 -2.9235 -0.8346 4.0401

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