GENERAL INFO

Title: 000147948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 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: -780.903491962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0604 -0.5393 0.5459 4.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4744 -94.5257 -105.2241 3.5211 -0.7451 -11.4564

JOB |

Energies

Energy Value Units
SCF Done: -780.903488369 Eh
Zero-point correction 0.262884 Eh
Thermal correction to Energy 0.279440 Eh
Thermal correction to Enthalpy 0.280384 Eh
Thermal correction to Gibbs Free Energy 0.217511 Eh
Sum of electronic and zero-point Energies -780.640605 Eh
Sum of electronic and thermal Energies -780.624048 Eh
Sum of electronic and thermal Enthalpies -780.623104 Eh
Sum of electronic and thermal Free Energies -780.685977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0544 0.7964 -0.0026 4.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9685 -87.3782 -112.5602 3.5630 0.0071 0.0096

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