GENERAL INFO

Title: 000058179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35776
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: -875.427960985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3831 2.9409 -1.7552 6.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4417 -110.1053 -120.8625 -5.7026 2.0209 -0.1560

JOB |

Energies

Energy Value Units
SCF Done: -875.427972384 Eh
Zero-point correction 0.307583 Eh
Thermal correction to Energy 0.327069 Eh
Thermal correction to Enthalpy 0.328013 Eh
Thermal correction to Gibbs Free Energy 0.255934 Eh
Sum of electronic and zero-point Energies -875.120389 Eh
Sum of electronic and thermal Energies -875.100904 Eh
Sum of electronic and thermal Enthalpies -875.099960 Eh
Sum of electronic and thermal Free Energies -875.172039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4234 -2.9704 1.5712 6.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3535 -110.0968 -120.7847 6.3512 -2.1989 0.1662

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