GENERAL INFO

Title: 000180791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 3 O 3
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: -969.290972920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9617 3.1359 -0.2131 5.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3234 -118.1379 -125.5059 26.5049 2.3722 0.0952

JOB |

Energies

Energy Value Units
SCF Done: -969.290970705 Eh
Zero-point correction 0.278649 Eh
Thermal correction to Energy 0.298366 Eh
Thermal correction to Enthalpy 0.299310 Eh
Thermal correction to Gibbs Free Energy 0.228291 Eh
Sum of electronic and zero-point Energies -969.012322 Eh
Sum of electronic and thermal Energies -968.992605 Eh
Sum of electronic and thermal Enthalpies -968.991661 Eh
Sum of electronic and thermal Free Energies -969.062680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0767 -2.9296 -0.3776 5.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0086 -119.9433 -125.5374 26.4857 -1.2590 0.3061

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